Molecule SMILES: CC1CC(CO)C11CO1
Rotational constants A, B, C (GHz): 2.43986, 1.20339, 0.92146
Dipole moment mu (Debye): 2.2021
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1334.052
Zero-point vibrational energy (Hartree): 0.180971
Internal energy at 0 K (Hartree): -424.191247
Internal energy at 298.15 K (Hartree): -424.181668
Enthalpy at 298.15 K (Hartree): -424.180724
Free energy at 298.15 K (Hartree): -424.225812
Heat capacity at 298.15 K (cal/mol K): 35.611
Atomization energy at 0 K (kcal/mol): -1964.987330181
Atomization energy at 298.15 K (kcal/mol): -1977.6404216571
Atomization enthalpy at 298.15 K (kcal/mol): -1989.495321685
Atomization free energy at 298.15 K (kcal/mol): -1823.7952951451