Molecule SMILES: CN(C=O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.12126, 0.96092, 0.82612
Dipole moment mu (Debye): 3.8284
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1340.0095
Zero-point vibrational energy (Hartree): 0.122697
Internal energy at 0 K (Hartree): -475.039999
Internal energy at 298.15 K (Hartree): -475.030954
Enthalpy at 298.15 K (Hartree): -475.03001
Free energy at 298.15 K (Hartree): -475.07556
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1585.4830646701
Atomization energy at 298.15 K (kcal/mol): -1594.0272272141
Atomization enthalpy at 298.15 K (kcal/mol): -1602.917147217
Atomization free energy at 298.15 K (kcal/mol): -1477.779302437