Molecule SMILES: OCC#CC1CCC=C1
Rotational constants A, B, C (GHz): 5.60455, 0.6232, 0.59318
Dipole moment mu (Debye): 1.2968
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1884.4991
Zero-point vibrational energy (Hartree): 0.159
Internal energy at 0 K (Hartree): -385.862703
Internal energy at 298.15 K (Hartree): -385.853251
Enthalpy at 298.15 K (Hartree): -385.852306
Free energy at 298.15 K (Hartree): -385.899185
Heat capacity at 298.15 K (cal/mol K): 33.483
Atomization energy at 0 K (kcal/mol): -1895.8414859621
Atomization energy at 298.15 K (kcal/mol): -1906.797793102
Atomization enthalpy at 298.15 K (kcal/mol): -1917.466073611
Atomization free energy at 298.15 K (kcal/mol): -1769.4793711231