Molecule SMILES: OCCCC1CC=CC1
Rotational constants A, B, C (GHz): 5.09601, 0.62463, 0.57644
Dipole moment mu (Debye): 1.3804
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1935.5789
Zero-point vibrational energy (Hartree): 0.206206
Internal energy at 0 K (Hartree): -388.301202
Internal energy at 298.15 K (Hartree): -388.291404
Enthalpy at 298.15 K (Hartree): -388.290459
Free energy at 298.15 K (Hartree): -388.336843
Heat capacity at 298.15 K (cal/mol K): 35.984
Atomization energy at 0 K (kcal/mol): -2170.318315125
Atomization energy at 298.15 K (kcal/mol): -2184.6117151271
Atomization enthalpy at 298.15 K (kcal/mol): -2197.651979656
Atomization free energy at 298.15 K (kcal/mol): -2016.686541673