Molecule SMILES: CC1(CCO)OCC=C1
Rotational constants A, B, C (GHz): 2.99184, 0.99666, 0.93644
Dipole moment mu (Debye): 0.9191
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1369.9917
Zero-point vibrational energy (Hartree): 0.180905
Internal energy at 0 K (Hartree): -424.226754
Internal energy at 298.15 K (Hartree): -424.216964
Enthalpy at 298.15 K (Hartree): -424.21602
Free energy at 298.15 K (Hartree): -424.261835
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -1987.2682922441
Atomization energy at 298.15 K (kcal/mol): -1999.7889793211
Atomization enthalpy at 298.15 K (kcal/mol): -2011.6438793491
Atomization free energy at 298.15 K (kcal/mol): -1846.4000518521