Molecule SMILES: CC(=O)N1C=NC2CC12
Rotational constants A, B, C (GHz): 3.49545, 1.36193, 1.05668
Dipole moment mu (Debye): 1.0916
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1122.9163
Zero-point vibrational energy (Hartree): 0.136844
Internal energy at 0 K (Hartree): -418.036996
Internal energy at 298.15 K (Hartree): -418.029113
Enthalpy at 298.15 K (Hartree): -418.028168
Free energy at 298.15 K (Hartree): -418.069705
Heat capacity at 298.15 K (cal/mol K): 29.674
Atomization energy at 0 K (kcal/mol): -1708.003569411
Atomization energy at 298.15 K (kcal/mol): -1718.166077666
Atomization enthalpy at 298.15 K (kcal/mol): -1727.648366165
Atomization free energy at 298.15 K (kcal/mol): -1592.028611049