Molecule SMILES: CCN=COCC(=O)C
Rotational constants A, B, C (GHz): 3.56413, 0.73396, 0.66695
Dipole moment mu (Debye): 4.1073
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1768.3315
Zero-point vibrational energy (Hartree): 0.166967
Internal energy at 0 K (Hartree): -440.296686
Internal energy at 298.15 K (Hartree): -440.285959
Enthalpy at 298.15 K (Hartree): -440.285015
Free energy at 298.15 K (Hartree): -440.333897
Heat capacity at 298.15 K (cal/mol K): 36.925
Atomization energy at 0 K (kcal/mol): -1882.5470802881
Atomization energy at 298.15 K (kcal/mol): -1893.590611179
Atomization enthalpy at 298.15 K (kcal/mol): -1904.852515202
Atomization free energy at 298.15 K (kcal/mol): -1749.392808033