Molecule SMILES: CC12CC(O1)C2C1CC1
Rotational constants A, B, C (GHz): 3.04727, 1.22779, 1.04526
Dipole moment mu (Debye): 1.6659
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0962
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1242.9865
Zero-point vibrational energy (Hartree): 0.181861
Internal energy at 0 K (Hartree): -387.016369
Internal energy at 298.15 K (Hartree): -387.007857
Enthalpy at 298.15 K (Hartree): -387.006913
Free energy at 298.15 K (Hartree): -387.049571
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -1991.925664042
Atomization energy at 298.15 K (kcal/mol): -2005.2489351301
Atomization enthalpy at 298.15 K (kcal/mol): -2017.103835158
Atomization free energy at 298.15 K (kcal/mol): -1850.1343579111