Molecule SMILES: CC(=O)N(CCO)C=N
Rotational constants A, B, C (GHz): 2.0619, 1.38244, 0.93577
Dipole moment mu (Debye): 3.9783
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1281.0562
Zero-point vibrational energy (Hartree): 0.157594
Internal energy at 0 K (Hartree): -456.357167
Internal energy at 298.15 K (Hartree): -456.347014
Enthalpy at 298.15 K (Hartree): -456.346069
Free energy at 298.15 K (Hartree): -456.393071
Heat capacity at 298.15 K (cal/mol K): 35.806
Atomization energy at 0 K (kcal/mol): -1771.8952807731
Atomization energy at 298.15 K (kcal/mol): -1782.4098215771
Atomization enthalpy at 298.15 K (kcal/mol): -1793.078102086
Atomization free energy at 298.15 K (kcal/mol): -1644.298228222