Molecule SMILES: CC1NCC2=C1N=CO2
Rotational constants A, B, C (GHz): 3.0182, 1.62952, 1.12206
Dipole moment mu (Debye): 1.7781
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1062.1054
Zero-point vibrational energy (Hartree): 0.138781
Internal energy at 0 K (Hartree): -418.024094
Internal energy at 298.15 K (Hartree): -418.016616
Enthalpy at 298.15 K (Hartree): -418.015672
Free energy at 298.15 K (Hartree): -418.056279
Heat capacity at 298.15 K (cal/mol K): 28.39
Atomization energy at 0 K (kcal/mol): -1699.907448293
Atomization energy at 298.15 K (kcal/mol): -1710.324097693
Atomization enthalpy at 298.15 K (kcal/mol): -1719.807013701
Atomization free energy at 298.15 K (kcal/mol): -1583.6036752151