Molecule SMILES: CC12C(O)C1CNC2=O
Rotational constants A, B, C (GHz): 2.03128, 1.82636, 1.47411
Dipole moment mu (Debye): 4.86
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1005.9971
Zero-point vibrational energy (Hartree): 0.148135
Internal energy at 0 K (Hartree): -439.116234
Internal energy at 298.15 K (Hartree): -439.107645
Enthalpy at 298.15 K (Hartree): -439.106701
Free energy at 298.15 K (Hartree): -439.149009
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1769.6544461341
Atomization energy at 298.15 K (kcal/mol): -1780.262485779
Atomization enthalpy at 298.15 K (kcal/mol): -1790.338397792
Atomization free energy at 298.15 K (kcal/mol): -1647.087505727