Molecule SMILES: O=CCCC1CC1C#C
Rotational constants A, B, C (GHz): 3.33442, 0.72111, 0.6296
Dipole moment mu (Debye): 2.6026
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1732.9975
Zero-point vibrational energy (Hartree): 0.15632
Internal energy at 0 K (Hartree): -385.854702
Internal energy at 298.15 K (Hartree): -385.844878
Enthalpy at 298.15 K (Hartree): -385.843934
Free energy at 298.15 K (Hartree): -385.890844
Heat capacity at 298.15 K (cal/mol K): 35.058
Atomization energy at 0 K (kcal/mol): -1890.820786453
Atomization energy at 298.15 K (kcal/mol): -1901.543660245
Atomization enthalpy at 298.15 K (kcal/mol): -1912.212568263
Atomization free energy at 298.15 K (kcal/mol): -1764.2453185541