Molecule SMILES: c1cn2c(noc2n1)O
Rotational constants A, B, C (GHz): 3.60567, 1.78071, 1.19202
Dipole moment mu (Debye): 4.2623
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 916.1078
Zero-point vibrational energy (Hartree): 0.080137
Internal energy at 0 K (Hartree): -468.801191
Internal energy at 298.15 K (Hartree): -468.795006
Enthalpy at 298.15 K (Hartree): -468.794062
Free energy at 298.15 K (Hartree): -468.831719
Heat capacity at 298.15 K (cal/mol K): 24.054
Atomization energy at 0 K (kcal/mol): -1275.439025387
Atomization energy at 298.15 K (kcal/mol): -1282.223025186
Atomization enthalpy at 298.15 K (kcal/mol): -1288.740961169
Atomization free energy at 298.15 K (kcal/mol): -1190.958743735