Molecule SMILES: c1c2c(ncn1)onn2
Rotational constants A, B, C (GHz): 4.21823, 1.76804, 1.24585
Dipole moment mu (Debye): 1.8806
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0987
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 868.5198
Zero-point vibrational energy (Hartree): 0.068927
Internal energy at 0 K (Hartree): -447.739368
Internal energy at 298.15 K (Hartree): -447.733749
Enthalpy at 298.15 K (Hartree): -447.732805
Free energy at 298.15 K (Hartree): -447.769368
Heat capacity at 298.15 K (cal/mol K): 21.532
Atomization energy at 0 K (kcal/mol): -1224.716217899
Atomization energy at 298.15 K (kcal/mol): -1230.966835048
Atomization enthalpy at 298.15 K (kcal/mol): -1236.891775026
Atomization free energy at 298.15 K (kcal/mol): -1146.538009134