Molecule SMILES: [NH3+]CC1OC(=O)[N-]C1=O
Rotational constants A, B, C (GHz): 3.47453, 1.26041, 0.97126
Dipole moment mu (Debye): 8.6192
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1146.9746
Zero-point vibrational energy (Hartree): 0.114676
Internal energy at 0 K (Hartree): -491.140306
Internal energy at 298.15 K (Hartree): -491.132699
Enthalpy at 298.15 K (Hartree): -491.131755
Free energy at 298.15 K (Hartree): -491.172604
Heat capacity at 298.15 K (cal/mol K): 28.413
Atomization energy at 0 K (kcal/mol): -1499.8224385891
Atomization energy at 298.15 K (kcal/mol): -1508.3797788221
Atomization enthalpy at 298.15 K (kcal/mol): -1516.6767028201
Atomization free energy at 298.15 K (kcal/mol): -1396.4484884561