Molecule SMILES: CC(CCO)NC=O
Rotational constants A, B, C (GHz): 2.35006, 1.38102, 0.96259
Dipole moment mu (Debye): 2.5243
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1230.2707
Zero-point vibrational energy (Hartree): 0.163974
Internal energy at 0 K (Hartree): -402.224584
Internal energy at 298.15 K (Hartree): -402.214757
Enthalpy at 298.15 K (Hartree): -402.213813
Free energy at 298.15 K (Hartree): -402.260225
Heat capacity at 298.15 K (cal/mol K): 33.964
Atomization energy at 0 K (kcal/mol): -1741.1504773181
Atomization energy at 298.15 K (kcal/mol): -1751.8695860561
Atomization enthalpy at 298.15 K (kcal/mol): -1762.539121583
Atomization free energy at 298.15 K (kcal/mol): -1616.138134338