Molecule SMILES: CCN=COCC#C
Rotational constants A, B, C (GHz): 3.9125, 0.97548, 0.84768
Dipole moment mu (Debye): 2.7315
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1371.659
Zero-point vibrational energy (Hartree): 0.139172
Internal energy at 0 K (Hartree): -363.815224
Internal energy at 298.15 K (Hartree): -363.80593
Enthalpy at 298.15 K (Hartree): -363.804986
Free energy at 298.15 K (Hartree): -363.850255
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1621.291865755
Atomization energy at 298.15 K (kcal/mol): -1630.568958811
Atomization enthalpy at 298.15 K (kcal/mol): -1640.052502328
Atomization free energy at 298.15 K (kcal/mol): -1509.523727729