Molecule SMILES: COC1C2CC1C2CO
Rotational constants A, B, C (GHz): 3.04312, 1.01869, 0.89028
Dipole moment mu (Debye): 1.674
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1389.8599
Zero-point vibrational energy (Hartree): 0.182129
Internal energy at 0 K (Hartree): -424.150792
Internal energy at 298.15 K (Hartree): -424.141585
Enthalpy at 298.15 K (Hartree): -424.140641
Free energy at 298.15 K (Hartree): -424.185475
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -1939.6014535861
Atomization energy at 298.15 K (kcal/mol): -1952.4879784101
Atomization enthalpy at 298.15 K (kcal/mol): -1964.342878438
Atomization free energy at 298.15 K (kcal/mol): -1798.4834646121