Molecule SMILES: N=C1OC2C3CC3NC12
Rotational constants A, B, C (GHz): 3.14709, 1.61799, 1.44149
Dipole moment mu (Debye): 3.6301
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 948.8153
Zero-point vibrational energy (Hartree): 0.139082
Internal energy at 0 K (Hartree): -417.983381
Internal energy at 298.15 K (Hartree): -417.976624
Enthalpy at 298.15 K (Hartree): -417.97568
Free energy at 298.15 K (Hartree): -418.014549
Heat capacity at 298.15 K (cal/mol K): 27.597
Atomization energy at 0 K (kcal/mol): -1674.359674376
Atomization energy at 298.15 K (kcal/mol): -1685.228757765
Atomization enthalpy at 298.15 K (kcal/mol): -1694.711673773
Atomization free energy at 298.15 K (kcal/mol): -1557.417724645