Molecule SMILES: COC1C=CCC1C#C
Rotational constants A, B, C (GHz): 2.02908, 1.64923, 0.9995
Dipole moment mu (Debye): 1.5017
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1216.1534
Zero-point vibrational energy (Hartree): 0.157981
Internal energy at 0 K (Hartree): -385.85152
Internal energy at 298.15 K (Hartree): -385.842392
Enthalpy at 298.15 K (Hartree): -385.841448
Free energy at 298.15 K (Hartree): -385.885703
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1888.824052815
Atomization energy at 298.15 K (kcal/mol): -1899.9836728711
Atomization enthalpy at 298.15 K (kcal/mol): -1910.652580889
Atomization free energy at 298.15 K (kcal/mol): -1761.019294785