Molecule SMILES: CN=C(C=O)NCCO
Rotational constants A, B, C (GHz): 3.39809, 0.78176, 0.65314
Dipole moment mu (Debye): 4.0739
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1692.0534
Zero-point vibrational energy (Hartree): 0.15646
Internal energy at 0 K (Hartree): -456.338018
Internal energy at 298.15 K (Hartree): -456.327349
Enthalpy at 298.15 K (Hartree): -456.326405
Free energy at 298.15 K (Hartree): -456.374879
Heat capacity at 298.15 K (cal/mol K): 36.588
Atomization energy at 0 K (kcal/mol): -1759.879110932
Atomization energy at 298.15 K (kcal/mol): -1770.0698570921
Atomization enthalpy at 298.15 K (kcal/mol): -1780.73876511
Atomization free energy at 298.15 K (kcal/mol): -1632.882584494