Molecule SMILES: OC1C2C3C1OCC23O
Rotational constants A, B, C (GHz): 2.97019, 1.60625, 1.23602
Dipole moment mu (Debye): 1.4218
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1003.1768
Zero-point vibrational energy (Hartree): 0.13611
Internal energy at 0 K (Hartree): -458.913432
Internal energy at 298.15 K (Hartree): -458.905887
Enthalpy at 298.15 K (Hartree): -458.904943
Free energy at 298.15 K (Hartree): -458.944987
Heat capacity at 298.15 K (cal/mol K): 30.166
Atomization energy at 0 K (kcal/mol): -1654.6653044111
Atomization energy at 298.15 K (kcal/mol): -1665.039910708
Atomization enthalpy at 298.15 K (kcal/mol): -1674.522826716
Atomization free energy at 298.15 K (kcal/mol): -1538.070367157