Molecule SMILES: CC1C2CC1C1(CC1)O2
Rotational constants A, B, C (GHz): 3.45109, 1.32304, 1.24158
Dipole moment mu (Debye): 1.576
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1126.7503
Zero-point vibrational energy (Hartree): 0.183282
Internal energy at 0 K (Hartree): -387.054033
Internal energy at 298.15 K (Hartree): -387.04617
Enthalpy at 298.15 K (Hartree): -387.045226
Free energy at 298.15 K (Hartree): -387.085915
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -2015.5601630181
Atomization energy at 298.15 K (kcal/mol): -2029.2906874471
Atomization enthalpy at 298.15 K (kcal/mol): -2041.145587475
Atomization free energy at 298.15 K (kcal/mol): -1872.9405450071