Molecule SMILES: c1c[nH]c2c1nn[nH]2
Rotational constants A, B, C (GHz): 5.52303, 2.23934, 1.59332
Dipole moment mu (Debye): 5.9818
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 717.6804
Zero-point vibrational energy (Hartree): 0.087591
Internal energy at 0 K (Hartree): -373.698851
Internal energy at 298.15 K (Hartree): -373.693119
Enthalpy at 298.15 K (Hartree): -373.692175
Free energy at 298.15 K (Hartree): -373.728371
Heat capacity at 298.15 K (cal/mol K): 22.26
Atomization energy at 0 K (kcal/mol): -1239.472719543
Atomization energy at 298.15 K (kcal/mol): -1246.5409809191
Atomization enthalpy at 298.15 K (kcal/mol): -1253.059544411
Atomization free energy at 298.15 K (kcal/mol): -1157.005486763