Molecule SMILES: CC1C(C)C2(C)COC12
Rotational constants A, B, C (GHz): 2.18014, 1.59053, 1.30767
Dipole moment mu (Debye): 1.7958
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1148.5464
Zero-point vibrational energy (Hartree): 0.204904
Internal energy at 0 K (Hartree): -388.268612
Internal energy at 298.15 K (Hartree): -388.259099
Enthalpy at 298.15 K (Hartree): -388.258155
Free energy at 298.15 K (Hartree): -388.302637
Heat capacity at 298.15 K (cal/mol K): 36.473
Atomization energy at 0 K (kcal/mol): -2149.8677968151
Atomization energy at 298.15 K (kcal/mol): -2164.3400368821
Atomization enthalpy at 298.15 K (kcal/mol): -2177.38092892
Atomization free energy at 298.15 K (kcal/mol): -1995.2219688191