Molecule SMILES: CC1CC2C(C)(O)C12C
Rotational constants A, B, C (GHz): 2.16086, 1.5216, 1.29918
Dipole moment mu (Debye): 1.4379
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1168.2978
Zero-point vibrational energy (Hartree): 0.203811
Internal energy at 0 K (Hartree): -388.272424
Internal energy at 298.15 K (Hartree): -388.262432
Enthalpy at 298.15 K (Hartree): -388.261488
Free energy at 298.15 K (Hartree): -388.306108
Heat capacity at 298.15 K (cal/mol K): 38.884
Atomization energy at 0 K (kcal/mol): -2152.2598611231
Atomization energy at 298.15 K (kcal/mol): -2166.4315243791
Atomization enthalpy at 298.15 K (kcal/mol): -2179.472416417
Atomization free energy at 298.15 K (kcal/mol): -1997.4000525581