Molecule SMILES: CCOCCC1CC1C
Rotational constants A, B, C (GHz): 4.73878, 0.5369, 0.5095
Dipole moment mu (Debye): 0.8444
Isotropic polarizability alpha (Bohr^3): 91.56
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 2287.9468
Zero-point vibrational energy (Hartree): 0.226973
Internal energy at 0 K (Hartree): -389.478802
Internal energy at 298.15 K (Hartree): -389.467582
Enthalpy at 298.15 K (Hartree): -389.466638
Free energy at 298.15 K (Hartree): -389.516579
Heat capacity at 298.15 K (cal/mol K): 39.814
Atomization energy at 0 K (kcal/mol): -2281.421293611
Atomization energy at 298.15 K (kcal/mol): -2296.599481303
Atomization enthalpy at 298.15 K (kcal/mol): -2310.826365351
Atomization free energy at 298.15 K (kcal/mol): -2115.758917611