Molecule SMILES: COC1CC1C1CO1
Rotational constants A, B, C (GHz): 4.67902, 1.15073, 1.02967
Dipole moment mu (Debye): 2.3467
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 1176.321
Zero-point vibrational energy (Hartree): 0.152389
Internal energy at 0 K (Hartree): -384.884345
Internal energy at 298.15 K (Hartree): -384.87598
Enthalpy at 298.15 K (Hartree): -384.875036
Free energy at 298.15 K (Hartree): -384.917809
Heat capacity at 298.15 K (cal/mol K): 30.007
Atomization energy at 0 K (kcal/mol): -1676.5942339251
Atomization energy at 298.15 K (kcal/mol): -1687.3428355861
Atomization enthalpy at 298.15 K (kcal/mol): -1697.419375108
Atomization free energy at 298.15 K (kcal/mol): -1557.209391657