Molecule SMILES: Cn1cc(nn1)NC=N
Rotational constants A, B, C (GHz): 3.98853, 1.09236, 0.86219
Dipole moment mu (Debye): 2.2995
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1292.5097
Zero-point vibrational energy (Hartree): 0.126292
Internal energy at 0 K (Hartree): -430.253238
Internal energy at 298.15 K (Hartree): -430.244879
Enthalpy at 298.15 K (Hartree): -430.243935
Free energy at 298.15 K (Hartree): -430.286812
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1534.218089406
Atomization energy at 298.15 K (kcal/mol): -1543.1920956151
Atomization enthalpy at 298.15 K (kcal/mol): -1552.082015618
Atomization free energy at 298.15 K (kcal/mol): -1424.80311013