Molecule SMILES: CC12CC3CN1C3C2=O
Rotational constants A, B, C (GHz): 2.63307, 1.90021, 1.50699
Dipole moment mu (Debye): 3.2641
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 939.8097
Zero-point vibrational energy (Hartree): 0.148873
Internal energy at 0 K (Hartree): -401.913648
Internal energy at 298.15 K (Hartree): -401.906399
Enthalpy at 298.15 K (Hartree): -401.905455
Free energy at 298.15 K (Hartree): -401.945037
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1779.2057606231
Atomization energy at 298.15 K (kcal/mol): -1790.6552898371
Atomization enthalpy at 298.15 K (kcal/mol): -1800.73120185
Atomization free energy at 298.15 K (kcal/mol): -1656.0251164141