Molecule SMILES: O=C(C#C)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.57798, 1.17629, 1.01648
Dipole moment mu (Debye): 2.7291
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1186.8635
Zero-point vibrational energy (Hartree): 0.135429
Internal energy at 0 K (Hartree): -384.610949
Internal energy at 298.15 K (Hartree): -384.603025
Enthalpy at 298.15 K (Hartree): -384.602081
Free energy at 298.15 K (Hartree): -384.644034
Heat capacity at 298.15 K (cal/mol K): 30.124
Atomization energy at 0 K (kcal/mol): -1738.2062050901
Atomization energy at 298.15 K (kcal/mol): -1748.344240494
Atomization enthalpy at 298.15 K (kcal/mol): -1757.827156502
Atomization free energy at 298.15 K (kcal/mol): -1623.08340395