Molecule SMILES: CCN=c1[nH]cco1
Rotational constants A, B, C (GHz): 5.69695, 1.29591, 1.1473
Dipole moment mu (Debye): 3.0644
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1057.0498
Zero-point vibrational energy (Hartree): 0.130654
Internal energy at 0 K (Hartree): -379.939319
Internal energy at 298.15 K (Hartree): -379.931266
Enthalpy at 298.15 K (Hartree): -379.930322
Free energy at 298.15 K (Hartree): -379.973015
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1550.558423766
Atomization energy at 298.15 K (kcal/mol): -1559.725075238
Atomization enthalpy at 298.15 K (kcal/mol): -1568.61562275
Atomization free energy at 298.15 K (kcal/mol): -1444.329935192