Molecule SMILES: COC12CC(CC1)C2C
Rotational constants A, B, C (GHz): 2.49107, 1.44937, 1.25579
Dipole moment mu (Debye): 0.9332
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1163.1731
Zero-point vibrational energy (Hartree): 0.206811
Internal energy at 0 K (Hartree): -388.279839
Internal energy at 298.15 K (Hartree): -388.270938
Enthalpy at 298.15 K (Hartree): -388.269994
Free energy at 298.15 K (Hartree): -388.313116
Heat capacity at 298.15 K (cal/mol K): 34.948
Atomization energy at 0 K (kcal/mol): -2156.912840358
Atomization energy at 298.15 K (kcal/mol): -2171.7691159331
Atomization enthalpy at 298.15 K (kcal/mol): -2184.810007971
Atomization free energy at 298.15 K (kcal/mol): -2001.79763563