Molecule SMILES: Cn1cnc2c1nn[nH]2
Rotational constants A, B, C (GHz): 3.48561, 1.73611, 1.16742
Dipole moment mu (Debye): 3.167
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 970.9311
Zero-point vibrational energy (Hartree): 0.104792
Internal energy at 0 K (Hartree): -429.048156
Internal energy at 298.15 K (Hartree): -429.041254
Enthalpy at 298.15 K (Hartree): -429.04031
Free energy at 298.15 K (Hartree): -429.079782
Heat capacity at 298.15 K (cal/mol K): 25.493
Atomization energy at 0 K (kcal/mol): -1405.869908582
Atomization energy at 298.15 K (kcal/mol): -1413.981089916
Atomization enthalpy at 298.15 K (kcal/mol): -1421.685017909
Atomization free energy at 298.15 K (kcal/mol): -1308.603503546