Molecule SMILES: OC1CN(CC=C1)C=O
Rotational constants A, B, C (GHz): 3.24746, 1.14047, 0.90669
Dipole moment mu (Debye): 3.2881
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1259.631
Zero-point vibrational energy (Hartree): 0.148896
Internal energy at 0 K (Hartree): -439.116563
Internal energy at 298.15 K (Hartree): -439.108231
Enthalpy at 298.15 K (Hartree): -439.107287
Free energy at 298.15 K (Hartree): -439.149812
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1769.860896595
Atomization energy at 298.15 K (kcal/mol): -1780.6302060531
Atomization enthalpy at 298.15 K (kcal/mol): -1790.706118066
Atomization free energy at 298.15 K (kcal/mol): -1647.591395454