Molecule SMILES: CC(=O)N(C=N)C1CC1
Rotational constants A, B, C (GHz): 2.13438, 1.58857, 0.97585
Dipole moment mu (Debye): 2.746
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1225.1355
Zero-point vibrational energy (Hartree): 0.158585
Internal energy at 0 K (Hartree): -419.222289
Internal energy at 298.15 K (Hartree): -419.212961
Enthalpy at 298.15 K (Hartree): -419.212016
Free energy at 298.15 K (Hartree): -419.256754
Heat capacity at 298.15 K (cal/mol K): 34.144
Atomization energy at 0 K (kcal/mol): -1823.933974634
Atomization energy at 298.15 K (kcal/mol): -1834.9668378721
Atomization enthalpy at 298.15 K (kcal/mol): -1845.635118381
Atomization free energy at 298.15 K (kcal/mol): -1695.689960304