Molecule SMILES: COCCC(C)NC=O
Rotational constants A, B, C (GHz): 2.14449, 0.88996, 0.67935
Dipole moment mu (Debye): 2.7851
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1715.0012
Zero-point vibrational energy (Hartree): 0.191957
Internal energy at 0 K (Hartree): -441.505763
Internal energy at 298.15 K (Hartree): -441.494596
Enthalpy at 298.15 K (Hartree): -441.493652
Free energy at 298.15 K (Hartree): -441.543627
Heat capacity at 298.15 K (cal/mol K): 38.35
Atomization energy at 0 K (kcal/mol): -2013.4021595671
Atomization energy at 298.15 K (kcal/mol): -2025.9466919861
Atomization enthalpy at 298.15 K (kcal/mol): -2038.394588019
Atomization free energy at 298.15 K (kcal/mol): -1867.2866889171