Molecule SMILES: O=C1CC2C3NC=C1C23
Rotational constants A, B, C (GHz): 3.31745, 1.78125, 1.43073
Dipole moment mu (Debye): 4.7535
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 901.5373
Zero-point vibrational energy (Hartree): 0.126493
Internal energy at 0 K (Hartree): -400.715442
Internal energy at 298.15 K (Hartree): -400.708815
Enthalpy at 298.15 K (Hartree): -400.70787
Free energy at 298.15 K (Hartree): -400.746291
Heat capacity at 298.15 K (cal/mol K): 26.896
Atomization energy at 0 K (kcal/mol): -1655.172331683
Atomization energy at 298.15 K (kcal/mol): -1665.2350660071
Atomization enthalpy at 298.15 K (kcal/mol): -1674.124358501
Atomization free energy at 298.15 K (kcal/mol): -1545.023794386