Molecule SMILES: CN(CCO)CC=O
Rotational constants A, B, C (GHz): 3.24397, 1.10436, 0.9606
Dipole moment mu (Debye): 2.279
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1252.2392
Zero-point vibrational energy (Hartree): 0.163207
Internal energy at 0 K (Hartree): -402.182386
Internal energy at 298.15 K (Hartree): -402.172963
Enthalpy at 298.15 K (Hartree): -402.172019
Free energy at 298.15 K (Hartree): -402.217306
Heat capacity at 298.15 K (cal/mol K): 33.007
Atomization energy at 0 K (kcal/mol): -1714.670852536
Atomization energy at 298.15 K (kcal/mol): -1725.64347491
Atomization enthalpy at 298.15 K (kcal/mol): -1736.313010437
Atomization free energy at 298.15 K (kcal/mol): -1589.206075567