Molecule SMILES: C(=Nc1nc(no1)O)N
Rotational constants A, B, C (GHz): 7.39641, 0.85386, 0.76549
Dipole moment mu (Debye): 5.8402
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1373.2359
Zero-point vibrational energy (Hartree): 0.089932
Internal energy at 0 K (Hartree): -486.080232
Internal energy at 298.15 K (Hartree): -486.07208
Enthalpy at 298.15 K (Hartree): -486.071136
Free energy at 298.15 K (Hartree): -486.114492
Heat capacity at 298.15 K (cal/mol K): 28.599
Atomization energy at 0 K (kcal/mol): -1301.592972998
Atomization energy at 298.15 K (kcal/mol): -1308.030587829
Atomization enthalpy at 298.15 K (kcal/mol): -1315.141519817
Atomization free energy at 298.15 K (kcal/mol): -1212.460967129