Molecule SMILES: CC1NC2=CC(=N)OC12
Rotational constants A, B, C (GHz): 3.5231, 1.3432, 1.16829
Dipole moment mu (Debye): 4.269
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1080.6455
Zero-point vibrational energy (Hartree): 0.136714
Internal energy at 0 K (Hartree): -417.98083
Internal energy at 298.15 K (Hartree): -417.973083
Enthalpy at 298.15 K (Hartree): -417.972139
Free energy at 298.15 K (Hartree): -418.013141
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1672.7588989171
Atomization energy at 298.15 K (kcal/mol): -1683.006748396
Atomization enthalpy at 298.15 K (kcal/mol): -1692.489664404
Atomization free energy at 298.15 K (kcal/mol): -1556.5341919731