Molecule SMILES: CC12C3CC(C1O)C23C
Rotational constants A, B, C (GHz): 2.27845, 1.70238, 1.32157
Dipole moment mu (Debye): 1.7801
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1086.1085
Zero-point vibrational energy (Hartree): 0.181972
Internal energy at 0 K (Hartree): -387.053986
Internal energy at 298.15 K (Hartree): -387.045038
Enthalpy at 298.15 K (Hartree): -387.044094
Free energy at 298.15 K (Hartree): -387.086905
Heat capacity at 298.15 K (cal/mol K): 34.826
Atomization energy at 0 K (kcal/mol): -2015.5306700951
Atomization energy at 298.15 K (kcal/mol): -2028.5803472591
Atomization enthalpy at 298.15 K (kcal/mol): -2040.435247287
Atomization free energy at 298.15 K (kcal/mol): -1873.5617789171