Molecule SMILES: CC1(C)CC11COCO1
Rotational constants A, B, C (GHz): 3.04933, 1.27991, 1.09384
Dipole moment mu (Debye): 1.2882
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1200.5124
Zero-point vibrational energy (Hartree): 0.18158
Internal energy at 0 K (Hartree): -424.215617
Internal energy at 298.15 K (Hartree): -424.206396
Enthalpy at 298.15 K (Hartree): -424.205452
Free energy at 298.15 K (Hartree): -424.249713
Heat capacity at 298.15 K (cal/mol K): 34.582
Atomization energy at 0 K (kcal/mol): -1980.2797245111
Atomization energy at 298.15 K (kcal/mol): -1993.1574642091
Atomization enthalpy at 298.15 K (kcal/mol): -2005.012364237
Atomization free energy at 298.15 K (kcal/mol): -1838.7933877541