Molecule SMILES: CCN=COCC1CO1
Rotational constants A, B, C (GHz): 3.09799, 0.80611, 0.68057
Dipole moment mu (Debye): 3.1905
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1691.2318
Zero-point vibrational energy (Hartree): 0.168806
Internal energy at 0 K (Hartree): -440.250826
Internal energy at 298.15 K (Hartree): -440.240896
Enthalpy at 298.15 K (Hartree): -440.239952
Free energy at 298.15 K (Hartree): -440.287194
Heat capacity at 298.15 K (cal/mol K): 34.844
Atomization energy at 0 K (kcal/mol): -1853.7695175481
Atomization energy at 298.15 K (kcal/mol): -1865.313173112
Atomization enthalpy at 298.15 K (kcal/mol): -1876.575077135
Atomization free energy at 298.15 K (kcal/mol): -1720.086255206