Molecule SMILES: C1OCC2N=CN3C1C23
Rotational constants A, B, C (GHz): 2.87595, 2.06624, 1.62681
Dipole moment mu (Debye): 1.075
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 856.979
Zero-point vibrational energy (Hartree): 0.140234
Internal energy at 0 K (Hartree): -417.982542
Internal energy at 298.15 K (Hartree): -417.976278
Enthalpy at 298.15 K (Hartree): -417.975334
Free energy at 298.15 K (Hartree): -418.012979
Heat capacity at 298.15 K (cal/mol K): 25.719
Atomization energy at 0 K (kcal/mol): -1673.8331943251
Atomization energy at 298.15 K (kcal/mol): -1685.011639651
Atomization enthalpy at 298.15 K (kcal/mol): -1694.494555659
Atomization free energy at 298.15 K (kcal/mol): -1556.432535515