Molecule SMILES: CC1(CO)C2C3CC2C13
Rotational constants A, B, C (GHz): 3.46221, 1.28576, 1.12254
Dipole moment mu (Debye): 1.2979
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1162.4024
Zero-point vibrational energy (Hartree): 0.182277
Internal energy at 0 K (Hartree): -387.008097
Internal energy at 298.15 K (Hartree): -386.999686
Enthalpy at 298.15 K (Hartree): -386.998742
Free energy at 298.15 K (Hartree): -387.040777
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1986.7349095941
Atomization energy at 298.15 K (kcal/mol): -2000.121559091
Atomization enthalpy at 298.15 K (kcal/mol): -2011.976459119
Atomization free energy at 298.15 K (kcal/mol): -1844.616043765