Molecule SMILES: CC1NC11C=CC2NC12
Rotational constants A, B, C (GHz): 3.32887, 1.30805, 1.2009
Dipole moment mu (Debye): 1.9519
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1118.5365
Zero-point vibrational energy (Hartree): 0.160802
Internal energy at 0 K (Hartree): -382.024158
Internal energy at 298.15 K (Hartree): -382.016361
Enthalpy at 298.15 K (Hartree): -382.015417
Free energy at 298.15 K (Hartree): -382.056227
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1836.280841718
Atomization energy at 298.15 K (kcal/mol): -1848.2750487441
Atomization enthalpy at 298.15 K (kcal/mol): -1858.943956762
Atomization free energy at 298.15 K (kcal/mol): -1706.789339496