Molecule SMILES: CC1(C)C2C3OC3C12C
Rotational constants A, B, C (GHz): 2.36202, 1.7261, 1.28953
Dipole moment mu (Debye): 1.8884
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1086.4129
Zero-point vibrational energy (Hartree): 0.180017
Internal energy at 0 K (Hartree): -387.012017
Internal energy at 298.15 K (Hartree): -387.002915
Enthalpy at 298.15 K (Hartree): -387.001971
Free energy at 298.15 K (Hartree): -387.045
Heat capacity at 298.15 K (cal/mol K): 35.703
Atomization energy at 0 K (kcal/mol): -1989.1947448741
Atomization energy at 298.15 K (kcal/mol): -2002.147785652
Atomization enthalpy at 298.15 K (kcal/mol): -2014.00268568
Atomization free energy at 298.15 K (kcal/mol): -1847.2660142721