Molecule SMILES: NC=NC1=COC(=N)O1
Rotational constants A, B, C (GHz): 6.52764, 0.84369, 0.75903
Dipole moment mu (Debye): 6.8945
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1413.8939
Zero-point vibrational energy (Hartree): 0.101336
Internal energy at 0 K (Hartree): -470.025037
Internal energy at 298.15 K (Hartree): -470.017058
Enthalpy at 298.15 K (Hartree): -470.016113
Free energy at 298.15 K (Hartree): -470.057871
Heat capacity at 298.15 K (cal/mol K): 29.417
Atomization energy at 0 K (kcal/mol): -1415.561785087
Atomization energy at 298.15 K (kcal/mol): -1422.997139228
Atomization enthalpy at 298.15 K (kcal/mol): -1430.700439712
Atomization free energy at 298.15 K (kcal/mol): -1319.157577417