Molecule SMILES: OC1C2CC1(CC2)C#C
Rotational constants A, B, C (GHz): 2.57931, 1.61962, 1.2277
Dipole moment mu (Debye): 0.9761
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1065.1649
Zero-point vibrational energy (Hartree): 0.160045
Internal energy at 0 K (Hartree): -385.848102
Internal energy at 298.15 K (Hartree): -385.84007
Enthalpy at 298.15 K (Hartree): -385.839126
Free energy at 298.15 K (Hartree): -385.880174
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -1886.679227053
Atomization energy at 298.15 K (kcal/mol): -1898.5265969731
Atomization enthalpy at 298.15 K (kcal/mol): -1909.195504991
Atomization free energy at 298.15 K (kcal/mol): -1757.5497975241