Molecule SMILES: CCC1CC1C1CC1O
Rotational constants A, B, C (GHz): 3.793, 0.8005, 0.71505
Dipole moment mu (Debye): 1.416
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1666.8588
Zero-point vibrational energy (Hartree): 0.204727
Internal energy at 0 K (Hartree): -388.260172
Internal energy at 298.15 K (Hartree): -388.250147
Enthalpy at 298.15 K (Hartree): -388.249203
Free energy at 298.15 K (Hartree): -388.2957
Heat capacity at 298.15 K (cal/mol K): 37.639
Atomization energy at 0 K (kcal/mol): -2144.5716208551
Atomization energy at 298.15 K (kcal/mol): -2158.7225763141
Atomization enthalpy at 298.15 K (kcal/mol): -2171.763468352
Atomization free energy at 298.15 K (kcal/mol): -1990.8689388861