Molecule SMILES: CC12CC3CC(N13)C2=O
Rotational constants A, B, C (GHz): 2.51049, 2.00081, 1.42849
Dipole moment mu (Debye): 2.4693
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 956.9479
Zero-point vibrational energy (Hartree): 0.148306
Internal energy at 0 K (Hartree): -401.9185
Internal energy at 298.15 K (Hartree): -401.910988
Enthalpy at 298.15 K (Hartree): -401.910043
Free energy at 298.15 K (Hartree): -401.950205
Heat capacity at 298.15 K (cal/mol K): 29.526
Atomization energy at 0 K (kcal/mol): -1782.2504342911
Atomization energy at 298.15 K (kcal/mol): -1793.534928638
Atomization enthalpy at 298.15 K (kcal/mol): -1803.610213142
Atomization free energy at 298.15 K (kcal/mol): -1659.2680829261