Molecule SMILES: COC12CC1C1(C)CC21
Rotational constants A, B, C (GHz): 2.71204, 1.36906, 1.19909
Dipole moment mu (Debye): 1.392
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1164.0662
Zero-point vibrational energy (Hartree): 0.180731
Internal energy at 0 K (Hartree): -387.009836
Internal energy at 298.15 K (Hartree): -387.000868
Enthalpy at 298.15 K (Hartree): -386.999924
Free energy at 298.15 K (Hartree): -387.043101
Heat capacity at 298.15 K (cal/mol K): 34.943
Atomization energy at 0 K (kcal/mol): -1987.8261477451
Atomization energy at 298.15 K (kcal/mol): -2000.8632747291
Atomization enthalpy at 298.15 K (kcal/mol): -2012.718174757
Atomization free energy at 298.15 K (kcal/mol): -1846.0743746811