Molecule SMILES: CC#CC1CC1C1CO1
Rotational constants A, B, C (GHz): 2.64313, 1.06045, 0.83677
Dipole moment mu (Debye): 1.5012
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1433.9068
Zero-point vibrational energy (Hartree): 0.157537
Internal energy at 0 K (Hartree): -385.829321
Internal energy at 298.15 K (Hartree): -385.819701
Enthalpy at 298.15 K (Hartree): -385.818756
Free energy at 298.15 K (Hartree): -385.865721
Heat capacity at 298.15 K (cal/mol K): 33.897
Atomization energy at 0 K (kcal/mol): -1874.8939805241
Atomization energy at 298.15 K (kcal/mol): -1885.7448661521
Atomization enthalpy at 298.15 K (kcal/mol): -1896.413146661
Atomization free energy at 298.15 K (kcal/mol): -1748.4804099471