Molecule SMILES: CC12CC(C3CN13)C2=O
Rotational constants A, B, C (GHz): 2.52348, 1.90023, 1.4818
Dipole moment mu (Debye): 3.1992
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 952.3425
Zero-point vibrational energy (Hartree): 0.148321
Internal energy at 0 K (Hartree): -401.911038
Internal energy at 298.15 K (Hartree): -401.903596
Enthalpy at 298.15 K (Hartree): -401.902652
Free energy at 298.15 K (Hartree): -401.942558
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1777.5679621331
Atomization energy at 298.15 K (kcal/mol): -1788.8963821101
Atomization enthalpy at 298.15 K (kcal/mol): -1798.972294123
Atomization free energy at 298.15 K (kcal/mol): -1654.4695216031