Molecule SMILES: CC1CC(C)C2(O)CC12
Rotational constants A, B, C (GHz): 2.42945, 1.42574, 1.07912
Dipole moment mu (Debye): 1.129
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1235.8974
Zero-point vibrational energy (Hartree): 0.205705
Internal energy at 0 K (Hartree): -388.301024
Internal energy at 298.15 K (Hartree): -388.291691
Enthalpy at 298.15 K (Hartree): -388.290746
Free energy at 298.15 K (Hartree): -388.33426
Heat capacity at 298.15 K (cal/mol K): 37.075
Atomization energy at 0 K (kcal/mol): -2170.206618523
Atomization energy at 298.15 K (kcal/mol): -2184.7918102101
Atomization enthalpy at 298.15 K (kcal/mol): -2197.832074739
Atomization free energy at 298.15 K (kcal/mol): -2015.065685926