Molecule SMILES: CC1CC2(O)C(C)OC12
Rotational constants A, B, C (GHz): 2.1891, 1.57367, 1.24148
Dipole moment mu (Debye): 2.2619
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1138.5089
Zero-point vibrational energy (Hartree): 0.180633
Internal energy at 0 K (Hartree): -424.200485
Internal energy at 298.15 K (Hartree): -424.191038
Enthalpy at 298.15 K (Hartree): -424.190093
Free energy at 298.15 K (Hartree): -424.234458
Heat capacity at 298.15 K (cal/mol K): 35.763
Atomization energy at 0 K (kcal/mol): -1970.7842583231
Atomization energy at 298.15 K (kcal/mol): -1983.520180987
Atomization enthalpy at 298.15 K (kcal/mol): -1995.374453506
Atomization free energy at 298.15 K (kcal/mol): -1829.220737959