Molecule SMILES: C1COC(=N1)CCC=O
Rotational constants A, B, C (GHz): 6.018, 0.67679, 0.62566
Dipole moment mu (Debye): 3.8187
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1725.9993
Zero-point vibrational energy (Hartree): 0.146947
Internal energy at 0 K (Hartree): -439.115731
Internal energy at 298.15 K (Hartree): -439.10655
Enthalpy at 298.15 K (Hartree): -439.105606
Free energy at 298.15 K (Hartree): -439.151901
Heat capacity at 298.15 K (cal/mol K): 31.076
Atomization energy at 0 K (kcal/mol): -1769.338809107
Atomization energy at 298.15 K (kcal/mol): -1779.5753634241
Atomization enthalpy at 298.15 K (kcal/mol): -1789.651275437
Atomization free energy at 298.15 K (kcal/mol): -1648.902261755