Molecule SMILES: CC1OCC1CCCO
Rotational constants A, B, C (GHz): 3.7555, 0.65534, 0.59417
Dipole moment mu (Debye): 2.2784
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1905.3367
Zero-point vibrational energy (Hartree): 0.204387
Internal energy at 0 K (Hartree): -425.406064
Internal energy at 298.15 K (Hartree): -425.395487
Enthalpy at 298.15 K (Hartree): -425.394543
Free energy at 298.15 K (Hartree): -425.442966
Heat capacity at 298.15 K (cal/mol K): 37.485
Atomization energy at 0 K (kcal/mol): -2099.4443111201
Atomization energy at 298.15 K (kcal/mol): -2113.248254102
Atomization enthalpy at 298.15 K (kcal/mol): -2126.28914614
Atomization free energy at 298.15 K (kcal/mol): -1946.347802845