Molecule SMILES: CCC(CO)N=COC
Rotational constants A, B, C (GHz): 2.15535, 0.8924, 0.69011
Dipole moment mu (Debye): 4.3717
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1715.4351
Zero-point vibrational energy (Hartree): 0.191369
Internal energy at 0 K (Hartree): -441.479987
Internal energy at 298.15 K (Hartree): -441.468708
Enthalpy at 298.15 K (Hartree): -441.467764
Free energy at 298.15 K (Hartree): -441.517994
Heat capacity at 298.15 K (cal/mol K): 38.788
Atomization energy at 0 K (kcal/mol): -1997.227487583
Atomization energy at 298.15 K (kcal/mol): -2009.701738994
Atomization enthalpy at 298.15 K (kcal/mol): -2022.149635027
Atomization free energy at 298.15 K (kcal/mol): -1851.20175072