Molecule SMILES: O=C1NC(=NO1)C1CN1
Rotational constants A, B, C (GHz): 5.73679, 0.99132, 0.899
Dipole moment mu (Debye): 4.5067
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1226.9128
Zero-point vibrational energy (Hartree): 0.102583
Internal energy at 0 K (Hartree): -469.996258
Internal energy at 298.15 K (Hartree): -469.9889
Enthalpy at 298.15 K (Hartree): -469.987956
Free energy at 298.15 K (Hartree): -470.028889
Heat capacity at 298.15 K (cal/mol K): 26.895
Atomization energy at 0 K (kcal/mol): -1397.502703576
Atomization energy at 298.15 K (kcal/mol): -1405.327740806
Atomization enthalpy at 298.15 K (kcal/mol): -1413.031668799
Atomization free energy at 298.15 K (kcal/mol): -1300.971111579