Molecule SMILES: O=CC#CC1CN1C=O
Rotational constants A, B, C (GHz): 3.69237, 0.74581, 0.65788
Dipole moment mu (Debye): 2.1681
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1605.021
Zero-point vibrational energy (Hartree): 0.098521
Internal energy at 0 K (Hartree): -436.64594
Internal energy at 298.15 K (Hartree): -436.636964
Enthalpy at 298.15 K (Hartree): -436.63602
Free energy at 298.15 K (Hartree): -436.681447
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1475.2259683161
Atomization energy at 298.15 K (kcal/mol): -1482.0369510021
Atomization enthalpy at 298.15 K (kcal/mol): -1489.740878995
Atomization free energy at 298.15 K (kcal/mol): -1381.115306041