Molecule SMILES: CC1(COC(=O)N1)C=O
Rotational constants A, B, C (GHz): 2.77361, 1.28335, 1.18489
Dipole moment mu (Debye): 4.8397
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1095.8135
Zero-point vibrational energy (Hartree): 0.123346
Internal energy at 0 K (Hartree): -475.082292
Internal energy at 298.15 K (Hartree): -475.073743
Enthalpy at 298.15 K (Hartree): -475.072799
Free energy at 298.15 K (Hartree): -475.115985
Heat capacity at 298.15 K (cal/mol K): 30.877
Atomization energy at 0 K (kcal/mol): -1612.0223028071
Atomization energy at 298.15 K (kcal/mol): -1620.877709815
Atomization enthalpy at 298.15 K (kcal/mol): -1629.767629818
Atomization free energy at 298.15 K (kcal/mol): -1503.1463537621