Molecule SMILES: C1CCN=COCC1
Rotational constants A, B, C (GHz): 2.63553, 2.40972, 1.46485
Dipole moment mu (Debye): 2.2701
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 900.1474
Zero-point vibrational energy (Hartree): 0.167977
Internal energy at 0 K (Hartree): -365.06691
Internal energy at 298.15 K (Hartree): -365.059556
Enthalpy at 298.15 K (Hartree): -365.058612
Free energy at 298.15 K (Hartree): -365.098253
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1778.8844760151
Atomization energy at 298.15 K (kcal/mol): -1791.156042019
Atomization enthalpy at 298.15 K (kcal/mol): -1801.825577546
Atomization free energy at 298.15 K (kcal/mol): -1651.431123025