Molecule SMILES: CC12CC(C1)(O2)C1CC1
Rotational constants A, B, C (GHz): 4.41207, 1.04082, 1.0205
Dipole moment mu (Debye): 1.6576
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1286.5633
Zero-point vibrational energy (Hartree): 0.181564
Internal energy at 0 K (Hartree): -387.023201
Internal energy at 298.15 K (Hartree): -387.014586
Enthalpy at 298.15 K (Hartree): -387.013641
Free energy at 298.15 K (Hartree): -387.056495
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1996.21280553
Atomization energy at 298.15 K (kcal/mol): -2009.4714431911
Atomization enthalpy at 298.15 K (kcal/mol): -2021.32571571
Atomization free energy at 298.15 K (kcal/mol): -1854.479230227