Molecule SMILES: C1OC2C3NC3C=CC12
Rotational constants A, B, C (GHz): 2.77269, 1.9192, 1.39457
Dipole moment mu (Debye): 2.2207
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 947.8011
Zero-point vibrational energy (Hartree): 0.151163
Internal energy at 0 K (Hartree): -401.9091
Internal energy at 298.15 K (Hartree): -401.902333
Enthalpy at 298.15 K (Hartree): -401.901389
Free energy at 298.15 K (Hartree): -401.940167
Heat capacity at 298.15 K (cal/mol K): 27.561
Atomization energy at 0 K (kcal/mol): -1776.351849691
Atomization energy at 298.15 K (kcal/mol): -1788.1038382431
Atomization enthalpy at 298.15 K (kcal/mol): -1798.179750256
Atomization free energy at 298.15 K (kcal/mol): -1652.969147584