Molecule SMILES: O=C1NC=C2C3CN3C12
Rotational constants A, B, C (GHz): 3.31943, 1.67461, 1.31205
Dipole moment mu (Debye): 4.135
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 937.5103
Zero-point vibrational energy (Hartree): 0.114349
Internal energy at 0 K (Hartree): -416.754942
Internal energy at 298.15 K (Hartree): -416.748214
Enthalpy at 298.15 K (Hartree): -416.747269
Free energy at 298.15 K (Hartree): -416.786055
Heat capacity at 298.15 K (cal/mol K): 26.645
Atomization energy at 0 K (kcal/mol): -1531.3547658391
Atomization energy at 298.15 K (kcal/mol): -1540.4649415011
Atomization enthalpy at 298.15 K (kcal/mol): -1548.76123799
Atomization free energy at 298.15 K (kcal/mol): -1427.749264885