Molecule SMILES: CC1OCC1CO
Rotational constants A, B, C (GHz): 4.34225, 1.96867, 1.51587
Dipole moment mu (Debye): 2.1842
Isotropic polarizability alpha (Bohr^3): 60.17
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 831.6037
Zero-point vibrational energy (Hartree): 0.147662
Internal energy at 0 K (Hartree): -346.829154
Internal energy at 298.15 K (Hartree): -346.821326
Enthalpy at 298.15 K (Hartree): -346.820382
Free energy at 298.15 K (Hartree): -346.861419
Heat capacity at 298.15 K (cal/mol K): 27.722
Atomization energy at 0 K (kcal/mol): -1545.8094356541
Atomization energy at 298.15 K (kcal/mol): -1556.005829395
Atomization enthalpy at 298.15 K (kcal/mol): -1565.490000421
Atomization free energy at 298.15 K (kcal/mol): -1434.7993285