Molecule SMILES: CN=c1[nH]cc(o1)N
Rotational constants A, B, C (GHz): 4.54135, 1.55405, 1.17009
Dipole moment mu (Debye): 3.9597
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.1716
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 991.8745
Zero-point vibrational energy (Hartree): 0.119046
Internal energy at 0 K (Hartree): -395.99154
Internal energy at 298.15 K (Hartree): -395.983339
Enthalpy at 298.15 K (Hartree): -395.982395
Free energy at 298.15 K (Hartree): -396.024428
Heat capacity at 298.15 K (cal/mol K): 29.344
Atomization energy at 0 K (kcal/mol): -1434.723399911
Atomization energy at 298.15 K (kcal/mol): -1442.907999798
Atomization enthalpy at 298.15 K (kcal/mol): -1451.205551305
Atomization free energy at 298.15 K (kcal/mol): -1334.365258032