Molecule SMILES: N=C1OCC2C3CN3C12
Rotational constants A, B, C (GHz): 2.85013, 1.84585, 1.44268
Dipole moment mu (Debye): 3.8746
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 927.6372
Zero-point vibrational energy (Hartree): 0.138884
Internal energy at 0 K (Hartree): -417.967557
Internal energy at 298.15 K (Hartree): -417.960743
Enthalpy at 298.15 K (Hartree): -417.959799
Free energy at 298.15 K (Hartree): -417.998837
Heat capacity at 298.15 K (cal/mol K): 27.135
Atomization energy at 0 K (kcal/mol): -1664.42997196
Atomization energy at 298.15 K (kcal/mol): -1675.263287336
Atomization enthalpy at 298.15 K (kcal/mol): -1684.746203344
Atomization free energy at 298.15 K (kcal/mol): -1547.558303237