Molecule SMILES: CC(=N)NC(=O)CCO
Rotational constants A, B, C (GHz): 4.73274, 0.67675, 0.59868
Dipole moment mu (Debye): 3.7813
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1823.2581
Zero-point vibrational energy (Hartree): 0.157611
Internal energy at 0 K (Hartree): -456.384034
Internal energy at 298.15 K (Hartree): -456.373484
Enthalpy at 298.15 K (Hartree): -456.37254
Free energy at 298.15 K (Hartree): -456.421095
Heat capacity at 298.15 K (cal/mol K): 36.335
Atomization energy at 0 K (kcal/mol): -1788.754565076
Atomization energy at 298.15 K (kcal/mol): -1799.019984807
Atomization enthalpy at 298.15 K (kcal/mol): -1809.688892825
Atomization free energy at 298.15 K (kcal/mol): -1661.883540438