Molecule SMILES: CC1COC2(C)CC12C
Rotational constants A, B, C (GHz): 2.36562, 1.6056, 1.17766
Dipole moment mu (Debye): 1.3651
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1172.9928
Zero-point vibrational energy (Hartree): 0.204821
Internal energy at 0 K (Hartree): -388.298493
Internal energy at 298.15 K (Hartree): -388.288956
Enthalpy at 298.15 K (Hartree): -388.288012
Free energy at 298.15 K (Hartree): -388.331902
Heat capacity at 298.15 K (cal/mol K): 37.195
Atomization energy at 0 K (kcal/mol): -2168.6183932441
Atomization energy at 298.15 K (kcal/mol): -2183.075573095
Atomization enthalpy at 298.15 K (kcal/mol): -2196.116465133
Atomization free energy at 298.15 K (kcal/mol): -2013.586019704