Molecule SMILES: CCCC1CC=CC1O
Rotational constants A, B, C (GHz): 3.09878, 0.9237, 0.76933
Dipole moment mu (Debye): 1.6122
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1566.4715
Zero-point vibrational energy (Hartree): 0.205882
Internal energy at 0 K (Hartree): -388.307467
Internal energy at 298.15 K (Hartree): -388.297677
Enthalpy at 298.15 K (Hartree): -388.296733
Free energy at 298.15 K (Hartree): -388.342572
Heat capacity at 298.15 K (cal/mol K): 36.696
Atomization energy at 0 K (kcal/mol): -2174.24965901
Atomization energy at 298.15 K (kcal/mol): -2188.5480790841
Atomization enthalpy at 298.15 K (kcal/mol): -2201.588971122
Atomization free energy at 298.15 K (kcal/mol): -2020.2815407341