Molecule SMILES: C1C2CN1C1=CC=NN21
Rotational constants A, B, C (GHz): 4.18351, 1.70465, 1.46724
Dipole moment mu (Debye): 2.3777
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 889.697
Zero-point vibrational energy (Hartree): 0.12879
Internal energy at 0 K (Hartree): -396.872019
Internal energy at 298.15 K (Hartree): -396.865974
Enthalpy at 298.15 K (Hartree): -396.86503
Free energy at 298.15 K (Hartree): -396.903193
Heat capacity at 298.15 K (cal/mol K): 24.486
Atomization energy at 0 K (kcal/mol): -1592.5506985371
Atomization energy at 298.15 K (kcal/mol): -1602.9780155901
Atomization enthalpy at 298.15 K (kcal/mol): -1611.867935593
Atomization free energy at 298.15 K (kcal/mol): -1482.245911499