Molecule SMILES: N=C1OC=NOC1=O
Rotational constants A, B, C (GHz): 3.3317, 2.60488, 1.4619
Dipole moment mu (Debye): 4.6465
Isotropic polarizability alpha (Bohr^3): 52.11
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 745.8506
Zero-point vibrational energy (Hartree): 0.060182
Internal energy at 0 K (Hartree): -450.577594
Internal energy at 298.15 K (Hartree): -450.571381
Enthalpy at 298.15 K (Hartree): -450.570436
Free energy at 298.15 K (Hartree): -450.608552
Heat capacity at 298.15 K (cal/mol K): 22.038
Atomization energy at 0 K (kcal/mol): -1051.248884957
Atomization energy at 298.15 K (kcal/mol): -1056.237581507
Atomization enthalpy at 298.15 K (kcal/mol): -1061.56952548
Atomization free energy at 298.15 K (kcal/mol): -982.903114713