Molecule SMILES: CC12OC1C1CC2(C)C1
Rotational constants A, B, C (GHz): 2.22188, 2.05329, 1.47597
Dipole moment mu (Debye): 1.8407
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1003.0142
Zero-point vibrational energy (Hartree): 0.182859
Internal energy at 0 K (Hartree): -387.059844
Internal energy at 298.15 K (Hartree): -387.051855
Enthalpy at 298.15 K (Hartree): -387.050911
Free energy at 298.15 K (Hartree): -387.091552
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -2019.206617817
Atomization energy at 298.15 K (kcal/mol): -2032.858076112
Atomization enthalpy at 298.15 K (kcal/mol): -2044.71297614
Atomization free energy at 298.15 K (kcal/mol): -1876.47781324