Molecule SMILES: N=C1CCC(OC=O)O1
Rotational constants A, B, C (GHz): 3.39523, 1.03211, 0.89776
Dipole moment mu (Debye): 3.7572
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1282.6342
Zero-point vibrational energy (Hartree): 0.124465
Internal energy at 0 K (Hartree): -475.072218
Internal energy at 298.15 K (Hartree): -475.064051
Enthalpy at 298.15 K (Hartree): -475.063107
Free energy at 298.15 K (Hartree): -475.106172
Heat capacity at 298.15 K (cal/mol K): 29.147
Atomization energy at 0 K (kcal/mol): -1605.7007771411
Atomization energy at 298.15 K (kcal/mol): -1614.795892587
Atomization enthalpy at 298.15 K (kcal/mol): -1623.6858125901
Atomization free energy at 298.15 K (kcal/mol): -1496.988607945