Molecule SMILES: CC1CNC(=N)C1=O
Rotational constants A, B, C (GHz): 3.30981, 1.98846, 1.29823
Dipole moment mu (Debye): 5.5077
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 923.2727
Zero-point vibrational energy (Hartree): 0.131472
Internal energy at 0 K (Hartree): -379.954631
Internal energy at 298.15 K (Hartree): -379.94692
Enthalpy at 298.15 K (Hartree): -379.945976
Free energy at 298.15 K (Hartree): -379.986765
Heat capacity at 298.15 K (cal/mol K): 28.407
Atomization energy at 0 K (kcal/mol): -1560.166841574
Atomization energy at 298.15 K (kcal/mol): -1569.548101124
Atomization enthalpy at 298.15 K (kcal/mol): -1578.438648636
Atomization free energy at 298.15 K (kcal/mol): -1452.958183942