Molecule SMILES: OC1CC(O)C1C1CC1
Rotational constants A, B, C (GHz): 1.96571, 1.57285, 0.97205
Dipole moment mu (Debye): 1.6878
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1249.558
Zero-point vibrational energy (Hartree): 0.181775
Internal energy at 0 K (Hartree): -424.191856
Internal energy at 298.15 K (Hartree): -424.18234
Enthalpy at 298.15 K (Hartree): -424.181396
Free energy at 298.15 K (Hartree): -424.226727
Heat capacity at 298.15 K (cal/mol K): 35.786
Atomization energy at 0 K (kcal/mol): -1965.369483162
Atomization energy at 298.15 K (kcal/mol): -1978.0621077051
Atomization enthalpy at 298.15 K (kcal/mol): -1989.917007733
Atomization free energy at 298.15 K (kcal/mol): -1824.36946588