Molecule SMILES: O=C1NCC=C1C1CN1
Rotational constants A, B, C (GHz): 3.37582, 1.35196, 1.0433
Dipole moment mu (Debye): 4.6342
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1133.2897
Zero-point vibrational energy (Hartree): 0.138523
Internal energy at 0 K (Hartree): -418.032006
Internal energy at 298.15 K (Hartree): -418.024194
Enthalpy at 298.15 K (Hartree): -418.02325
Free energy at 298.15 K (Hartree): -418.064607
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1704.8722995011
Atomization energy at 298.15 K (kcal/mol): -1715.0793608951
Atomization enthalpy at 298.15 K (kcal/mol): -1724.562276903
Atomization free energy at 298.15 K (kcal/mol): -1588.8295701671