Molecule SMILES: N=C1NC(=NO1)C1CO1
Rotational constants A, B, C (GHz): 4.44033, 1.09988, 0.936
Dipole moment mu (Debye): 3.4074
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1188.0771
Zero-point vibrational energy (Hartree): 0.101471
Internal energy at 0 K (Hartree): -469.969661
Internal energy at 298.15 K (Hartree): -469.962212
Enthalpy at 298.15 K (Hartree): -469.961268
Free energy at 298.15 K (Hartree): -470.002128
Heat capacity at 298.15 K (cal/mol K): 27.513
Atomization energy at 0 K (kcal/mol): -1380.812846703
Atomization energy at 298.15 K (kcal/mol): -1388.580780614
Atomization enthalpy at 298.15 K (kcal/mol): -1396.284708607
Atomization free energy at 298.15 K (kcal/mol): -1284.17834323