Molecule SMILES: CCC(OC=N)C(C)=O
Rotational constants A, B, C (GHz): 1.7098, 1.3398, 0.84141
Dipole moment mu (Debye): 1.3611
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1422.4983
Zero-point vibrational energy (Hartree): 0.167146
Internal energy at 0 K (Hartree): -440.307223
Internal energy at 298.15 K (Hartree): -440.296376
Enthalpy at 298.15 K (Hartree): -440.295432
Free energy at 298.15 K (Hartree): -440.344952
Heat capacity at 298.15 K (cal/mol K): 37.125
Atomization energy at 0 K (kcal/mol): -1889.1591426211
Atomization energy at 298.15 K (kcal/mol): -1900.127372432
Atomization enthalpy at 298.15 K (kcal/mol): -1911.389276455
Atomization free energy at 298.15 K (kcal/mol): -1756.329920028