Molecule SMILES: CC(NCC=O)C=O
Rotational constants A, B, C (GHz): 6.00975, 0.79978, 0.73034
Dipole moment mu (Debye): 0.9035
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1467.5956
Zero-point vibrational energy (Hartree): 0.138517
Internal energy at 0 K (Hartree): -401.000899
Internal energy at 298.15 K (Hartree): -400.991393
Enthalpy at 298.15 K (Hartree): -400.990449
Free energy at 298.15 K (Hartree): -401.036547
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1601.128746567
Atomization energy at 298.15 K (kcal/mol): -1610.2721802061
Atomization enthalpy at 298.15 K (kcal/mol): -1619.755723723
Atomization free energy at 298.15 K (kcal/mol): -1489.491757922