Molecule SMILES: CC12C3C(N=CN13)C2=O
Rotational constants A, B, C (GHz): 2.67968, 2.07147, 1.45421
Dipole moment mu (Debye): 2.9229
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 894.0133
Zero-point vibrational energy (Hartree): 0.112896
Internal energy at 0 K (Hartree): -416.781443
Internal energy at 298.15 K (Hartree): -416.774375
Enthalpy at 298.15 K (Hartree): -416.77343
Free energy at 298.15 K (Hartree): -416.812814
Heat capacity at 298.15 K (cal/mol K): 27.241
Atomization energy at 0 K (kcal/mol): -1547.9843818481
Atomization energy at 298.15 K (kcal/mol): -1556.8812044501
Atomization enthalpy at 298.15 K (kcal/mol): -1565.1775009391
Atomization free energy at 298.15 K (kcal/mol): -1444.540778216