Molecule SMILES: CC(=N)NC(=O)C1CC1
Rotational constants A, B, C (GHz): 4.37843, 0.85154, 0.7585
Dipole moment mu (Debye): 5.0742
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1534.5302
Zero-point vibrational energy (Hartree): 0.159323
Internal energy at 0 K (Hartree): -419.244557
Internal energy at 298.15 K (Hartree): -419.235162
Enthalpy at 298.15 K (Hartree): -419.234217
Free energy at 298.15 K (Hartree): -419.279489
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -1837.907345046
Atomization energy at 298.15 K (kcal/mol): -1848.898165181
Atomization enthalpy at 298.15 K (kcal/mol): -1859.56644569
Atomization free energy at 298.15 K (kcal/mol): -1709.956377419