Molecule SMILES: OCC#CC1CC=CC1
Rotational constants A, B, C (GHz): 5.63541, 0.62377, 0.59193
Dipole moment mu (Debye): 1.9069
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1871.0853
Zero-point vibrational energy (Hartree): 0.159343
Internal energy at 0 K (Hartree): -385.866526
Internal energy at 298.15 K (Hartree): -385.857198
Enthalpy at 298.15 K (Hartree): -385.856254
Free energy at 298.15 K (Hartree): -385.90297
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -1898.2404528691
Atomization energy at 298.15 K (kcal/mol): -1909.2745711251
Atomization enthalpy at 298.15 K (kcal/mol): -1919.943479143
Atomization free energy at 298.15 K (kcal/mol): -1771.8544926881