Molecule SMILES: Cn1cnc2c1nc[nH]2
Rotational constants A, B, C (GHz): 3.43267, 1.74133, 1.16373
Dipole moment mu (Debye): 0.3665
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 989.8143
Zero-point vibrational energy (Hartree): 0.116839
Internal energy at 0 K (Hartree): -413.034302
Internal energy at 298.15 K (Hartree): -413.027182
Enthalpy at 298.15 K (Hartree): -413.026238
Free energy at 298.15 K (Hartree): -413.066123
Heat capacity at 298.15 K (cal/mol K): 26.608
Atomization energy at 0 K (kcal/mol): -1545.78057024
Atomization energy at 298.15 K (kcal/mol): -1554.644134865
Atomization enthalpy at 298.15 K (kcal/mol): -1562.941058863
Atomization free energy at 298.15 K (kcal/mol): -1442.259155492