Molecule SMILES: O=CC1C2CC1C2C#C
Rotational constants A, B, C (GHz): 3.6696, 1.13652, 0.98403
Dipole moment mu (Debye): 2.1112
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1197.8267
Zero-point vibrational energy (Hartree): 0.134874
Internal energy at 0 K (Hartree): -384.607784
Internal energy at 298.15 K (Hartree): -384.599787
Enthalpy at 298.15 K (Hartree): -384.598843
Free energy at 298.15 K (Hartree): -384.640518
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1736.220139105
Atomization energy at 298.15 K (kcal/mol): -1746.312366352
Atomization enthalpy at 298.15 K (kcal/mol): -1755.79528236
Atomization free energy at 298.15 K (kcal/mol): -1620.877082306