Molecule SMILES: OC12C3C1C1=NC2CN31
Rotational constants A, B, C (GHz): 3.08253, 2.06785, 1.96278
Dipole moment mu (Debye): 2.5282
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0779
HOMO-LUMO gap (Hartree): 0.1264
Electronic spatial extent r2 (Bohr^2): 774.4374
Zero-point vibrational energy (Hartree): 0.113135
Internal energy at 0 K (Hartree): -416.644949
Internal energy at 298.15 K (Hartree): -416.638857
Enthalpy at 298.15 K (Hartree): -416.637913
Free energy at 298.15 K (Hartree): -416.674828
Heat capacity at 298.15 K (cal/mol K): 26.158
Atomization energy at 0 K (kcal/mol): -1462.333168402
Atomization energy at 298.15 K (kcal/mol): -1471.842439788
Atomization enthalpy at 298.15 K (kcal/mol): -1480.139363786
Atomization free energy at 298.15 K (kcal/mol): -1357.953321342