Molecule SMILES: CC12CC(C1)OC2(C)C
Rotational constants A, B, C (GHz): 2.1181, 1.82085, 1.52819
Dipole moment mu (Debye): 1.5416
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1056.1613
Zero-point vibrational energy (Hartree): 0.205285
Internal energy at 0 K (Hartree): -388.286153
Internal energy at 298.15 K (Hartree): -388.277184
Enthalpy at 298.15 K (Hartree): -388.27624
Free energy at 298.15 K (Hartree): -388.318736
Heat capacity at 298.15 K (cal/mol K): 36.443
Atomization energy at 0 K (kcal/mol): -2160.8749321841
Atomization energy at 298.15 K (kcal/mol): -2175.688537147
Atomization enthalpy at 298.15 K (kcal/mol): -2188.729429185
Atomization free energy at 298.15 K (kcal/mol): -2005.3242362101