Molecule SMILES: CCN=COCC1CC1
Rotational constants A, B, C (GHz): 3.21863, 0.73525, 0.64671
Dipole moment mu (Debye): 2.9018
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1818.8677
Zero-point vibrational energy (Hartree): 0.192752
Internal energy at 0 K (Hartree): -404.329345
Internal energy at 298.15 K (Hartree): -404.319157
Enthalpy at 298.15 K (Hartree): -404.318212
Free energy at 298.15 K (Hartree): -404.365984
Heat capacity at 298.15 K (cal/mol K): 36.563
Atomization energy at 0 K (kcal/mol): -2039.374129568
Atomization energy at 298.15 K (kcal/mol): -2052.5336208071
Atomization enthalpy at 298.15 K (kcal/mol): -2064.980889331
Atomization free energy at 298.15 K (kcal/mol): -1892.745984065