Molecule SMILES: O=CNC1=CC2CN2C1
Rotational constants A, B, C (GHz): 4.29874, 1.10045, 0.9397
Dipole moment mu (Debye): 4.147
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1221.1563
Zero-point vibrational energy (Hartree): 0.137721
Internal energy at 0 K (Hartree): -418.011844
Internal energy at 298.15 K (Hartree): -418.004194
Enthalpy at 298.15 K (Hartree): -418.00325
Free energy at 298.15 K (Hartree): -418.044434
Heat capacity at 298.15 K (cal/mol K): 29.219
Atomization energy at 0 K (kcal/mol): -1692.220463043
Atomization energy at 298.15 K (kcal/mol): -1702.529180895
Atomization enthalpy at 298.15 K (kcal/mol): -1712.012096903
Atomization free energy at 298.15 K (kcal/mol): -1576.1708311101