Molecule SMILES: CC12CC1C1OC1(C)C2
Rotational constants A, B, C (GHz): 3.118, 1.35189, 1.26347
Dipole moment mu (Debye): 1.7383
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1127.5949
Zero-point vibrational energy (Hartree): 0.182359
Internal energy at 0 K (Hartree): -387.08791
Internal energy at 298.15 K (Hartree): -387.079495
Enthalpy at 298.15 K (Hartree): -387.078551
Free energy at 298.15 K (Hartree): -387.120244
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -2036.8182854111
Atomization energy at 298.15 K (kcal/mol): -2050.2024248721
Atomization enthalpy at 298.15 K (kcal/mol): -2062.0573249
Atomization free energy at 298.15 K (kcal/mol): -1894.4823014681