Molecule SMILES: COC12CC1CC(O)C2
Rotational constants A, B, C (GHz): 3.13945, 1.2043, 1.09377
Dipole moment mu (Debye): 1.0634
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1210.7561
Zero-point vibrational energy (Hartree): 0.182514
Internal energy at 0 K (Hartree): -424.213398
Internal energy at 298.15 K (Hartree): -424.204506
Enthalpy at 298.15 K (Hartree): -424.203562
Free energy at 298.15 K (Hartree): -424.246661
Heat capacity at 298.15 K (cal/mol K): 34.48
Atomization energy at 0 K (kcal/mol): -1978.8872820401
Atomization energy at 298.15 K (kcal/mol): -1991.971472199
Atomization enthalpy at 298.15 K (kcal/mol): -2003.826372227
Atomization free energy at 298.15 K (kcal/mol): -1836.8782302861