Molecule SMILES: OC1=NOC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.24942, 1.4918, 1.02241
Dipole moment mu (Debye): 3.5924
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1037.3786
Zero-point vibrational energy (Hartree): 0.078585
Internal energy at 0 K (Hartree): -505.959311
Internal energy at 298.15 K (Hartree): -505.952145
Enthalpy at 298.15 K (Hartree): -505.951201
Free energy at 298.15 K (Hartree): -505.991206
Heat capacity at 298.15 K (cal/mol K): 26.823
Atomization energy at 0 K (kcal/mol): -1237.9848957041
Atomization energy at 298.15 K (kcal/mol): -1244.152681665
Atomization enthalpy at 298.15 K (kcal/mol): -1250.6706176481
Atomization free energy at 298.15 K (kcal/mol): -1154.106395183