Molecule SMILES: CC12CC1(O)C1CCC21
Rotational constants A, B, C (GHz): 2.31099, 1.76476, 1.38183
Dipole moment mu (Debye): 1.0719
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1052.7862
Zero-point vibrational energy (Hartree): 0.182534
Internal energy at 0 K (Hartree): -387.05385
Internal energy at 298.15 K (Hartree): -387.045296
Enthalpy at 298.15 K (Hartree): -387.044352
Free energy at 298.15 K (Hartree): -387.086462
Heat capacity at 298.15 K (cal/mol K): 33.947
Atomization energy at 0 K (kcal/mol): -2015.4453288711
Atomization energy at 298.15 K (kcal/mol): -2028.7422445811
Atomization enthalpy at 298.15 K (kcal/mol): -2040.597144609
Atomization free energy at 298.15 K (kcal/mol): -1873.28379243