Molecule SMILES: OC12CC1C=CC2C#C
Rotational constants A, B, C (GHz): 2.45722, 1.62709, 1.24051
Dipole moment mu (Debye): 0.8133
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1045.7013
Zero-point vibrational energy (Hartree): 0.134924
Internal energy at 0 K (Hartree): -384.64364
Internal energy at 298.15 K (Hartree): -384.635528
Enthalpy at 298.15 K (Hartree): -384.634584
Free energy at 298.15 K (Hartree): -384.675959
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1758.7201018091
Atomization energy at 298.15 K (kcal/mol): -1768.740165521
Atomization enthalpy at 298.15 K (kcal/mol): -1778.223081529
Atomization free energy at 298.15 K (kcal/mol): -1643.116628775