Molecule SMILES: OCC1C2CC(C2)C1O
Rotational constants A, B, C (GHz): 2.945, 1.40328, 1.18369
Dipole moment mu (Debye): 2.1843
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1116.4697
Zero-point vibrational energy (Hartree): 0.185203
Internal energy at 0 K (Hartree): -424.209017
Internal energy at 298.15 K (Hartree): -424.201085
Enthalpy at 298.15 K (Hartree): -424.200141
Free energy at 298.15 K (Hartree): -424.241066
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -1976.1381651111
Atomization energy at 298.15 K (kcal/mol): -1989.8247639101
Atomization enthalpy at 298.15 K (kcal/mol): -2001.679663938
Atomization free energy at 298.15 K (kcal/mol): -1833.367317431