Molecule SMILES: OC1CN(CC=O)C1=O
Rotational constants A, B, C (GHz): 3.19003, 0.92881, 0.81464
Dipole moment mu (Debye): 2.2454
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1384.5945
Zero-point vibrational energy (Hartree): 0.122054
Internal energy at 0 K (Hartree): -475.036188
Internal energy at 298.15 K (Hartree): -475.02688
Enthalpy at 298.15 K (Hartree): -475.025936
Free energy at 298.15 K (Hartree): -475.071882
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1583.091627871
Atomization energy at 298.15 K (kcal/mol): -1591.470755548
Atomization enthalpy at 298.15 K (kcal/mol): -1600.360675551
Atomization free energy at 298.15 K (kcal/mol): -1475.471324335