Molecule SMILES: CC1CC(C)C2C(O)C12
Rotational constants A, B, C (GHz): 2.20868, 1.50391, 1.24635
Dipole moment mu (Debye): 1.7901
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1173.1941
Zero-point vibrational energy (Hartree): 0.205983
Internal energy at 0 K (Hartree): -388.291376
Internal energy at 298.15 K (Hartree): -388.281774
Enthalpy at 298.15 K (Hartree): -388.28083
Free energy at 298.15 K (Hartree): -388.326409
Heat capacity at 298.15 K (cal/mol K): 36.611
Atomization energy at 0 K (kcal/mol): -2164.1524116911
Atomization energy at 298.15 K (kcal/mol): -2178.5688034571
Atomization enthalpy at 298.15 K (kcal/mol): -2191.609695495
Atomization free energy at 298.15 K (kcal/mol): -2010.1391127671