Molecule SMILES: OC12CC1(CC=C2)C#C
Rotational constants A, B, C (GHz): 2.56502, 1.64665, 1.24188
Dipole moment mu (Debye): 1.4568
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1037.2698
Zero-point vibrational energy (Hartree): 0.134674
Internal energy at 0 K (Hartree): -384.651405
Internal energy at 298.15 K (Hartree): -384.643197
Enthalpy at 298.15 K (Hartree): -384.642253
Free energy at 298.15 K (Hartree): -384.683649
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -1763.5927091941
Atomization energy at 298.15 K (kcal/mol): -1773.552532042
Atomization enthalpy at 298.15 K (kcal/mol): -1783.03544805
Atomization free energy at 298.15 K (kcal/mol): -1647.942172985