Molecule SMILES: C1OC23C=CC4C2NC134
Rotational constants A, B, C (GHz): 2.96769, 2.30245, 1.72771
Dipole moment mu (Debye): 1.3535
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 808.7807
Zero-point vibrational energy (Hartree): 0.125588
Internal energy at 0 K (Hartree): -400.579398
Internal energy at 298.15 K (Hartree): -400.573384
Enthalpy at 298.15 K (Hartree): -400.572439
Free energy at 298.15 K (Hartree): -400.609248
Heat capacity at 298.15 K (cal/mol K): 26.041
Atomization energy at 0 K (kcal/mol): -1569.8034972871
Atomization energy at 298.15 K (kcal/mol): -1580.250894628
Atomization enthalpy at 298.15 K (kcal/mol): -1589.140187122
Atomization free energy at 298.15 K (kcal/mol): -1459.0280784991