Molecule SMILES: OC1C2CC1(C=C2)C#C
Rotational constants A, B, C (GHz): 2.61432, 1.68754, 1.26177
Dipole moment mu (Debye): 1.8923
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1018.0323
Zero-point vibrational energy (Hartree): 0.13516
Internal energy at 0 K (Hartree): -384.617554
Internal energy at 298.15 K (Hartree): -384.609629
Enthalpy at 298.15 K (Hartree): -384.608685
Free energy at 298.15 K (Hartree): -384.649525
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1742.350902035
Atomization energy at 298.15 K (kcal/mol): -1752.4883099301
Atomization enthalpy at 298.15 K (kcal/mol): -1761.971225938
Atomization free energy at 298.15 K (kcal/mol): -1626.529055869