Molecule SMILES: OC1=NOC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.17592, 1.5452, 1.03946
Dipole moment mu (Debye): 4.6426
Isotropic polarizability alpha (Bohr^3): 56.7
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1012.8392
Zero-point vibrational energy (Hartree): 0.064896
Internal energy at 0 K (Hartree): -525.808975
Internal energy at 298.15 K (Hartree): -525.801724
Enthalpy at 298.15 K (Hartree): -525.80078
Free energy at 298.15 K (Hartree): -525.841493
Heat capacity at 298.15 K (cal/mol K): 26.15
Atomization energy at 0 K (kcal/mol): -1155.9186411751
Atomization energy at 298.15 K (kcal/mol): -1161.144536127
Atomization enthalpy at 298.15 K (kcal/mol): -1167.069476105
Atomization free energy at 298.15 K (kcal/mol): -1079.168642894