Molecule SMILES: C(CO)N=COCCO
Rotational constants A, B, C (GHz): 4.16327, 0.54118, 0.50264
Dipole moment mu (Debye): 3.8722
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 2180.6275
Zero-point vibrational energy (Hartree): 0.169059
Internal energy at 0 K (Hartree): -477.403409
Internal energy at 298.15 K (Hartree): -477.392888
Enthalpy at 298.15 K (Hartree): -477.391944
Free energy at 298.15 K (Hartree): -477.441076
Heat capacity at 298.15 K (cal/mol K): 36.328
Atomization energy at 0 K (kcal/mol): -1812.8408705321
Atomization energy at 298.15 K (kcal/mol): -1824.013040768
Atomization enthalpy at 298.15 K (kcal/mol): -1835.2749447911
Atomization free energy at 298.15 K (kcal/mol): -1679.716718709