Molecule SMILES: CN=C1OC2C3NC1C23
Rotational constants A, B, C (GHz): 4.20579, 1.35416, 1.21033
Dipole moment mu (Debye): 3.2356
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1055.4242
Zero-point vibrational energy (Hartree): 0.137683
Internal energy at 0 K (Hartree): -417.953041
Internal energy at 298.15 K (Hartree): -417.94578
Enthalpy at 298.15 K (Hartree): -417.944836
Free energy at 298.15 K (Hartree): -417.985053
Heat capacity at 298.15 K (cal/mol K): 28.14
Atomization energy at 0 K (kcal/mol): -1655.321051316
Atomization energy at 298.15 K (kcal/mol): -1665.873870169
Atomization enthalpy at 298.15 K (kcal/mol): -1675.356786177
Atomization free energy at 298.15 K (kcal/mol): -1538.908719181