Molecule SMILES: c1c(nc([nH]1)O)NC=N
Rotational constants A, B, C (GHz): 5.59526, 0.95896, 0.81865
Dipole moment mu (Debye): 0.9442
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1312.2574
Zero-point vibrational energy (Hartree): 0.115032
Internal energy at 0 K (Hartree): -450.172602
Internal energy at 298.15 K (Hartree): -450.164538
Enthalpy at 298.15 K (Hartree): -450.163594
Free energy at 298.15 K (Hartree): -450.205257
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1495.889212177
Atomization energy at 298.15 K (kcal/mol): -1504.159780797
Atomization enthalpy at 298.15 K (kcal/mol): -1512.456704795
Atomization free energy at 298.15 K (kcal/mol): -1392.635116263