Molecule SMILES: CCN=C1OC(C)C=C1
Rotational constants A, B, C (GHz): 4.04434, 0.90136, 0.7734
Dipole moment mu (Debye): 3.0851
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1539.9426
Zero-point vibrational energy (Hartree): 0.170196
Internal energy at 0 K (Hartree): -403.181469
Internal energy at 298.15 K (Hartree): -403.172173
Enthalpy at 298.15 K (Hartree): -403.171229
Free energy at 298.15 K (Hartree): -403.216886
Heat capacity at 298.15 K (cal/mol K): 33.969
Atomization energy at 0 K (kcal/mol): -1946.923228598
Atomization energy at 298.15 K (kcal/mol): -1958.865352377
Atomization enthalpy at 298.15 K (kcal/mol): -1970.1272564
Atomization free energy at 298.15 K (kcal/mol): -1812.899228869