Molecule SMILES: CC1C2CC(C)(O)C12C
Rotational constants A, B, C (GHz): 2.12155, 1.57877, 1.3412
Dipole moment mu (Debye): 1.3771
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1146.6151
Zero-point vibrational energy (Hartree): 0.203637
Internal energy at 0 K (Hartree): -388.27412
Internal energy at 298.15 K (Hartree): -388.264168
Enthalpy at 298.15 K (Hartree): -388.263223
Free energy at 298.15 K (Hartree): -388.307749
Heat capacity at 298.15 K (cal/mol K): 38.94
Atomization energy at 0 K (kcal/mol): -2153.324116387
Atomization energy at 298.15 K (kcal/mol): -2167.5208800031
Atomization enthalpy at 298.15 K (kcal/mol): -2180.561144532
Atomization free energy at 298.15 K (kcal/mol): -1998.4297948271