Molecule SMILES: OC1CC1OC1CCC1
Rotational constants A, B, C (GHz): 3.81588, 0.8879, 0.8414
Dipole moment mu (Debye): 2.5009
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1462.7082
Zero-point vibrational energy (Hartree): 0.18168
Internal energy at 0 K (Hartree): -424.182103
Internal energy at 298.15 K (Hartree): -424.172989
Enthalpy at 298.15 K (Hartree): -424.172045
Free energy at 298.15 K (Hartree): -424.217055
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -1959.249387885
Atomization energy at 298.15 K (kcal/mol): -1972.194271046
Atomization enthalpy at 298.15 K (kcal/mol): -1984.049171074
Atomization free energy at 298.15 K (kcal/mol): -1818.300198832