Molecule SMILES: CNc1conc1NC
Rotational constants A, B, C (GHz): 2.21107, 1.4364, 0.92583
Dipole moment mu (Debye): 3.8118
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1277.658
Zero-point vibrational energy (Hartree): 0.147974
Internal energy at 0 K (Hartree): -435.23848
Internal energy at 298.15 K (Hartree): -435.229114
Enthalpy at 298.15 K (Hartree): -435.228169
Free energy at 298.15 K (Hartree): -435.274144
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1685.489801509
Atomization energy at 298.15 K (kcal/mol): -1695.609639152
Atomization enthalpy at 298.15 K (kcal/mol): -1705.684923656
Atomization free energy at 298.15 K (kcal/mol): -1564.375544437