Molecule SMILES: C(C(=O)NC=N)OC=O
Rotational constants A, B, C (GHz): 5.1735, 0.75008, 0.66803
Dipole moment mu (Debye): 7.8268
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1576.241
Zero-point vibrational energy (Hartree): 0.110999
Internal energy at 0 K (Hartree): -491.116923
Internal energy at 298.15 K (Hartree): -491.107595
Enthalpy at 298.15 K (Hartree): -491.106651
Free energy at 298.15 K (Hartree): -491.152726
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1485.149395642
Atomization energy at 298.15 K (kcal/mol): -1492.626792886
Atomization enthalpy at 298.15 K (kcal/mol): -1500.923716884
Atomization free energy at 298.15 K (kcal/mol): -1383.974864554