Molecule SMILES: CCC12CC(C1)OC2C
Rotational constants A, B, C (GHz): 2.33961, 1.5487, 1.21383
Dipole moment mu (Debye): 1.6705
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1164.411
Zero-point vibrational energy (Hartree): 0.206291
Internal energy at 0 K (Hartree): -388.283086
Internal energy at 298.15 K (Hartree): -388.274219
Enthalpy at 298.15 K (Hartree): -388.273275
Free energy at 298.15 K (Hartree): -388.316236
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -2158.9503620811
Atomization energy at 298.15 K (kcal/mol): -2173.8279729621
Atomization enthalpy at 298.15 K (kcal/mol): -2186.868865
Atomization free energy at 298.15 K (kcal/mol): -2003.7554637101