Molecule SMILES: CCN=C1OCC(C)=C1
Rotational constants A, B, C (GHz): 5.80426, 0.77869, 0.69847
Dipole moment mu (Debye): 3.5161
Isotropic polarizability alpha (Bohr^3): 90.21
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1671.5507
Zero-point vibrational energy (Hartree): 0.169918
Internal energy at 0 K (Hartree): -403.184038
Internal energy at 298.15 K (Hartree): -403.174479
Enthalpy at 298.15 K (Hartree): -403.173535
Free energy at 298.15 K (Hartree): -403.220121
Heat capacity at 298.15 K (cal/mol K): 34.232
Atomization energy at 0 K (kcal/mol): -1948.535299219
Atomization energy at 298.15 K (kcal/mol): -1960.3123881311
Atomization enthalpy at 298.15 K (kcal/mol): -1971.574292154
Atomization free energy at 298.15 K (kcal/mol): -1814.929220484