Molecule SMILES: c1c(c(on1)N)NC=N
Rotational constants A, B, C (GHz): 3.18061, 1.26604, 0.90999
Dipole moment mu (Debye): 4.8013
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1202.937
Zero-point vibrational energy (Hartree): 0.114195
Internal energy at 0 K (Hartree): -450.113802
Internal energy at 298.15 K (Hartree): -450.105466
Enthalpy at 298.15 K (Hartree): -450.104522
Free energy at 298.15 K (Hartree): -450.147416
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1458.991682977
Atomization energy at 298.15 K (kcal/mol): -1467.091569149
Atomization enthalpy at 298.15 K (kcal/mol): -1475.388493147
Atomization free energy at 298.15 K (kcal/mol): -1356.339368194