Molecule SMILES: CC12C3N1C=NC2C3=O
Rotational constants A, B, C (GHz): 2.55176, 1.95277, 1.52209
Dipole moment mu (Debye): 3.3211
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 901.2281
Zero-point vibrational energy (Hartree): 0.113063
Internal energy at 0 K (Hartree): -416.781098
Internal energy at 298.15 K (Hartree): -416.774124
Enthalpy at 298.15 K (Hartree): -416.77318
Free energy at 298.15 K (Hartree): -416.81234
Heat capacity at 298.15 K (cal/mol K): 27.178
Atomization energy at 0 K (kcal/mol): -1547.767891243
Atomization energy at 298.15 K (kcal/mol): -1556.723699691
Atomization enthalpy at 298.15 K (kcal/mol): -1565.020623689
Atomization free energy at 298.15 K (kcal/mol): -1444.24333895