Molecule SMILES: CC(C)NC(=N)C(=O)C
Rotational constants A, B, C (GHz): 3.12714, 0.90468, 0.7788
Dipole moment mu (Debye): 0.5719
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1560.9188
Zero-point vibrational energy (Hartree): 0.180088
Internal energy at 0 K (Hartree): -420.445735
Internal energy at 298.15 K (Hartree): -420.434893
Enthalpy at 298.15 K (Hartree): -420.433949
Free energy at 298.15 K (Hartree): -420.482302
Heat capacity at 298.15 K (cal/mol K): 38.863
Atomization energy at 0 K (kcal/mol): -1963.805730734
Atomization energy at 298.15 K (kcal/mol): -1975.665650834
Atomization enthalpy at 298.15 K (kcal/mol): -1987.520550862
Atomization free energy at 298.15 K (kcal/mol): -1823.50977855