Molecule SMILES: OC1C2CC1C(=C2)C#C
Rotational constants A, B, C (GHz): 3.91217, 1.13311, 1.04779
Dipole moment mu (Debye): 1.6417
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1169.92
Zero-point vibrational energy (Hartree): 0.135864
Internal energy at 0 K (Hartree): -384.625739
Internal energy at 298.15 K (Hartree): -384.617959
Enthalpy at 298.15 K (Hartree): -384.617015
Free energy at 298.15 K (Hartree): -384.657704
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -1747.4870632001
Atomization energy at 298.15 K (kcal/mol): -1757.7154599001
Atomization enthalpy at 298.15 K (kcal/mol): -1767.198375908
Atomization free energy at 298.15 K (kcal/mol): -1631.66145198