Molecule SMILES: OCC1(CN1)C=O
Rotational constants A, B, C (GHz): 3.53337, 2.60955, 1.78068
Dipole moment mu (Debye): 2.8753
Isotropic polarizability alpha (Bohr^3): 54.37
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 713.8518
Zero-point vibrational energy (Hartree): 0.112789
Internal energy at 0 K (Hartree): -361.688335
Internal energy at 298.15 K (Hartree): -361.68122
Enthalpy at 298.15 K (Hartree): -361.680276
Free energy at 298.15 K (Hartree): -361.719508
Heat capacity at 298.15 K (cal/mol K): 25.455
Atomization energy at 0 K (kcal/mol): -1309.182694353
Atomization energy at 298.15 K (kcal/mol): -1317.16021627
Atomization enthalpy at 298.15 K (kcal/mol): -1324.865399281
Atomization free energy at 298.15 K (kcal/mol): -1217.2356831101