Molecule SMILES: C1CC1OC(=O)NC=O
Rotational constants A, B, C (GHz): 5.83797, 0.77385, 0.72053
Dipole moment mu (Debye): 4.9083
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1534.3475
Zero-point vibrational energy (Hartree): 0.122969
Internal energy at 0 K (Hartree): -475.062854
Internal energy at 298.15 K (Hartree): -475.053915
Enthalpy at 298.15 K (Hartree): -475.052971
Free energy at 298.15 K (Hartree): -475.09812
Heat capacity at 298.15 K (cal/mol K): 30.99
Atomization energy at 0 K (kcal/mol): -1599.8247828651
Atomization energy at 298.15 K (kcal/mol): -1608.4354613631
Atomization enthalpy at 298.15 K (kcal/mol): -1617.3253813661
Atomization free energy at 298.15 K (kcal/mol): -1491.935905477