Molecule SMILES: OCC1C2CC2C1O
Rotational constants A, B, C (GHz): 3.49519, 1.7917, 1.45256
Dipole moment mu (Debye): 2.2051
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 905.1164
Zero-point vibrational energy (Hartree): 0.154586
Internal energy at 0 K (Hartree): -384.899676
Internal energy at 298.15 K (Hartree): -384.892053
Enthalpy at 298.15 K (Hartree): -384.891109
Free energy at 298.15 K (Hartree): -384.931306
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1686.2145744041
Atomization energy at 298.15 K (kcal/mol): -1697.4287877431
Atomization enthalpy at 298.15 K (kcal/mol): -1707.505327265
Atomization free energy at 298.15 K (kcal/mol): -1565.67888063