Molecule SMILES: NC1=COC(=N)N=C1O
Rotational constants A, B, C (GHz): 3.23093, 1.4579, 1.00593
Dipole moment mu (Debye): 4.8734
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1090.0247
Zero-point vibrational energy (Hartree): 0.102373
Internal energy at 0 K (Hartree): -470.038308
Internal energy at 298.15 K (Hartree): -470.030588
Enthalpy at 298.15 K (Hartree): -470.029644
Free energy at 298.15 K (Hartree): -470.07059
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1423.889457026
Atomization energy at 298.15 K (kcal/mol): -1431.4873359981
Atomization enthalpy at 298.15 K (kcal/mol): -1439.1912639911
Atomization free energy at 298.15 K (kcal/mol): -1327.138864388