Molecule SMILES: CC1(CO1)C(=O)C(N)=O
Rotational constants A, B, C (GHz): 2.76432, 1.32233, 1.07501
Dipole moment mu (Debye): 2.3044
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1142.1671
Zero-point vibrational energy (Hartree): 0.121728
Internal energy at 0 K (Hartree): -475.044133
Internal energy at 298.15 K (Hartree): -475.034744
Enthalpy at 298.15 K (Hartree): -475.0338
Free energy at 298.15 K (Hartree): -475.078997
Heat capacity at 298.15 K (cal/mol K): 33.475
Atomization energy at 0 K (kcal/mol): -1588.0771868761
Atomization energy at 298.15 K (kcal/mol): -1596.405486324
Atomization enthalpy at 298.15 K (kcal/mol): -1605.295406327
Atomization free energy at 298.15 K (kcal/mol): -1479.93605087