Molecule SMILES: COC12CC1C1CC2O1
Rotational constants A, B, C (GHz): 3.2833, 1.46468, 1.30717
Dipole moment mu (Debye): 2.4859
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1043.4883
Zero-point vibrational energy (Hartree): 0.159875
Internal energy at 0 K (Hartree): -422.95375
Internal energy at 298.15 K (Hartree): -422.946177
Enthalpy at 298.15 K (Hartree): -422.945233
Free energy at 298.15 K (Hartree): -422.985739
Heat capacity at 298.15 K (cal/mol K): 30.196
Atomization energy at 0 K (kcal/mol): -1816.2984451221
Atomization energy at 298.15 K (kcal/mol): -1828.433214164
Atomization enthalpy at 298.15 K (kcal/mol): -1839.102122182
Atomization free energy at 298.15 K (kcal/mol): -1686.8609086741