Molecule SMILES: NC1=NOC=C1OC=N
Rotational constants A, B, C (GHz): 3.1408, 1.42828, 1.05659
Dipole moment mu (Debye): 4.2735
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1070.2514
Zero-point vibrational energy (Hartree): 0.102217
Internal energy at 0 K (Hartree): -469.985757
Internal energy at 298.15 K (Hartree): -469.978208
Enthalpy at 298.15 K (Hartree): -469.977264
Free energy at 298.15 K (Hartree): -470.018036
Heat capacity at 298.15 K (cal/mol K): 28.274
Atomization energy at 0 K (kcal/mol): -1390.913231567
Atomization energy at 298.15 K (kcal/mol): -1398.618414578
Atomization enthalpy at 298.15 K (kcal/mol): -1406.322342571
Atomization free energy at 298.15 K (kcal/mol): -1294.160756402