Molecule SMILES: CC1OC1CC1CCO1
Rotational constants A, B, C (GHz): 4.66901, 0.76754, 0.72015
Dipole moment mu (Debye): 2.5023
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1638.2875
Zero-point vibrational energy (Hartree): 0.181324
Internal energy at 0 K (Hartree): -424.190352
Internal energy at 298.15 K (Hartree): -424.180843
Enthalpy at 298.15 K (Hartree): -424.179899
Free energy at 298.15 K (Hartree): -424.2262
Heat capacity at 298.15 K (cal/mol K): 33.969
Atomization energy at 0 K (kcal/mol): -1964.4257096261
Atomization energy at 298.15 K (kcal/mol): -1977.122726732
Atomization enthalpy at 298.15 K (kcal/mol): -1988.97762676
Atomization free energy at 298.15 K (kcal/mol): -1824.038768637