Molecule SMILES: OC12C3CCN=C1NC23
Rotational constants A, B, C (GHz): 2.45504, 1.90957, 1.6453
Dipole moment mu (Debye): 2.7373
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 905.9119
Zero-point vibrational energy (Hartree): 0.137329
Internal energy at 0 K (Hartree): -417.904363
Internal energy at 298.15 K (Hartree): -417.897317
Enthalpy at 298.15 K (Hartree): -417.896372
Free energy at 298.15 K (Hartree): -417.935284
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1624.775168214
Atomization energy at 298.15 K (kcal/mol): -1635.4629015021
Atomization enthalpy at 298.15 K (kcal/mol): -1644.945190001
Atomization free energy at 298.15 K (kcal/mol): -1507.6782237601