Molecule SMILES: CCN=COCC=O
Rotational constants A, B, C (GHz): 8.44067, 0.67365, 0.64086
Dipole moment mu (Debye): 2.9406
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1702.4255
Zero-point vibrational energy (Hartree): 0.138473
Internal energy at 0 K (Hartree): -400.994617
Internal energy at 298.15 K (Hartree): -400.985098
Enthalpy at 298.15 K (Hartree): -400.984154
Free energy at 298.15 K (Hartree): -401.031086
Heat capacity at 298.15 K (cal/mol K): 31.477
Atomization energy at 0 K (kcal/mol): -1597.186735029
Atomization energy at 298.15 K (kcal/mol): -1606.322011051
Atomization enthalpy at 298.15 K (kcal/mol): -1615.805554568
Atomization free energy at 298.15 K (kcal/mol): -1486.064931273