Molecule SMILES: CC12CN3CC1C3C2=O
Rotational constants A, B, C (GHz): 2.67687, 1.87402, 1.47602
Dipole moment mu (Debye): 2.9911
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 945.4271
Zero-point vibrational energy (Hartree): 0.149081
Internal energy at 0 K (Hartree): -401.905819
Internal energy at 298.15 K (Hartree): -401.898563
Enthalpy at 298.15 K (Hartree): -401.897619
Free energy at 298.15 K (Hartree): -401.937259
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1774.292992662
Atomization energy at 298.15 K (kcal/mol): -1785.7381293131
Atomization enthalpy at 298.15 K (kcal/mol): -1795.814041326
Atomization free energy at 298.15 K (kcal/mol): -1651.144351412