Molecule SMILES: C(CC(=O)C(=N)N)CO
Rotational constants A, B, C (GHz): 4.52922, 0.63972, 0.56685
Dipole moment mu (Debye): 1.7033
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1885.8454
Zero-point vibrational energy (Hartree): 0.157521
Internal energy at 0 K (Hartree): -456.363727
Internal energy at 298.15 K (Hartree): -456.353177
Enthalpy at 298.15 K (Hartree): -456.352232
Free energy at 298.15 K (Hartree): -456.400432
Heat capacity at 298.15 K (cal/mol K): 37.09
Atomization energy at 0 K (kcal/mol): -1776.011739813
Atomization energy at 298.15 K (kcal/mol): -1786.277159544
Atomization enthalpy at 298.15 K (kcal/mol): -1796.945440053
Atomization free energy at 298.15 K (kcal/mol): -1648.917321971