Molecule SMILES: OC1CN(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.85157, 1.23863, 1.02233
Dipole moment mu (Debye): 3.6035
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1158.3403
Zero-point vibrational energy (Hartree): 0.123993
Internal energy at 0 K (Hartree): -475.061134
Internal energy at 298.15 K (Hartree): -475.052695
Enthalpy at 298.15 K (Hartree): -475.051751
Free energy at 298.15 K (Hartree): -475.095263
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1598.745467385
Atomization energy at 298.15 K (kcal/mol): -1607.6699003831
Atomization enthalpy at 298.15 K (kcal/mol): -1616.5598203861
Atomization free energy at 298.15 K (kcal/mol): -1490.143112264