Molecule SMILES: O=CCC1CC(C1)C#C
Rotational constants A, B, C (GHz): 4.80532, 0.74373, 0.6876
Dipole moment mu (Debye): 2.4596
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1610.5339
Zero-point vibrational energy (Hartree): 0.156997
Internal energy at 0 K (Hartree): -385.855161
Internal energy at 298.15 K (Hartree): -385.845719
Enthalpy at 298.15 K (Hartree): -385.844775
Free energy at 298.15 K (Hartree): -385.890733
Heat capacity at 298.15 K (cal/mol K): 34.091
Atomization energy at 0 K (kcal/mol): -1891.1088130841
Atomization energy at 298.15 K (kcal/mol): -1902.0713953141
Atomization enthalpy at 298.15 K (kcal/mol): -1912.740303332
Atomization free energy at 298.15 K (kcal/mol): -1764.175665055