Molecule SMILES: O=CC1(CCC1=O)C#C
Rotational constants A, B, C (GHz): 1.94269, 1.65219, 1.26282
Dipole moment mu (Debye): 1.9427
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1059.0609
Zero-point vibrational energy (Hartree): 0.109015
Internal energy at 0 K (Hartree): -420.605652
Internal energy at 298.15 K (Hartree): -420.596802
Enthalpy at 298.15 K (Hartree): -420.595858
Free energy at 298.15 K (Hartree): -420.639583
Heat capacity at 298.15 K (cal/mol K): 31.837
Atomization energy at 0 K (kcal/mol): -1598.5490570681
Atomization energy at 298.15 K (kcal/mol): -1606.3282861411
Atomization enthalpy at 298.15 K (kcal/mol): -1614.625210139
Atomization free energy at 298.15 K (kcal/mol): -1497.0720666421