Molecule SMILES: CC12CC3(CO)CC1C23
Rotational constants A, B, C (GHz): 3.73788, 1.16215, 1.06032
Dipole moment mu (Debye): 1.4696
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1224.8257
Zero-point vibrational energy (Hartree): 0.182187
Internal energy at 0 K (Hartree): -387.04077
Internal energy at 298.15 K (Hartree): -387.032042
Enthalpy at 298.15 K (Hartree): -387.031098
Free energy at 298.15 K (Hartree): -387.073849
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -2007.2375111511
Atomization energy at 298.15 K (kcal/mol): -2020.4252402951
Atomization enthalpy at 298.15 K (kcal/mol): -2032.280140323
Atomization free energy at 298.15 K (kcal/mol): -1865.3690214131