Molecule SMILES: CCC1CC1OC1CC1
Rotational constants A, B, C (GHz): 3.52297, 0.80526, 0.7638
Dipole moment mu (Debye): 0.9209
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1647.9789
Zero-point vibrational energy (Hartree): 0.204244
Internal energy at 0 K (Hartree): -388.252882
Internal energy at 298.15 K (Hartree): -388.242974
Enthalpy at 298.15 K (Hartree): -388.24203
Free energy at 298.15 K (Hartree): -388.288738
Heat capacity at 298.15 K (cal/mol K): 36.845
Atomization energy at 0 K (kcal/mol): -2139.997080245
Atomization energy at 298.15 K (kcal/mol): -2154.2214542571
Atomization enthalpy at 298.15 K (kcal/mol): -2167.262346295
Atomization free energy at 298.15 K (kcal/mol): -1986.5002212281