Molecule SMILES: CCOC(=N)CCC=O
Rotational constants A, B, C (GHz): 5.36069, 0.55859, 0.5181
Dipole moment mu (Debye): 2.1285
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 2096.7609
Zero-point vibrational energy (Hartree): 0.168035
Internal energy at 0 K (Hartree): -440.308026
Internal energy at 298.15 K (Hartree): -440.297392
Enthalpy at 298.15 K (Hartree): -440.296447
Free energy at 298.15 K (Hartree): -440.345749
Heat capacity at 298.15 K (cal/mol K): 36.095
Atomization energy at 0 K (kcal/mol): -1889.663032348
Atomization energy at 298.15 K (kcal/mol): -1900.7649215761
Atomization enthalpy at 298.15 K (kcal/mol): -1912.02619809
Atomization free energy at 298.15 K (kcal/mol): -1756.830044701