Molecule SMILES: NC(=O)OC1CC1C=O
Rotational constants A, B, C (GHz): 3.56725, 0.89195, 0.75811
Dipole moment mu (Debye): 2.2545
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1437.8891
Zero-point vibrational energy (Hartree): 0.122412
Internal energy at 0 K (Hartree): -475.05755
Internal energy at 298.15 K (Hartree): -475.04837
Enthalpy at 298.15 K (Hartree): -475.047426
Free energy at 298.15 K (Hartree): -475.09338
Heat capacity at 298.15 K (cal/mol K): 32.357
Atomization energy at 0 K (kcal/mol): -1596.496475129
Atomization energy at 298.15 K (kcal/mol): -1604.955923958
Atomization enthalpy at 298.15 K (kcal/mol): -1613.845843961
Atomization free energy at 298.15 K (kcal/mol): -1488.961512817