Molecule SMILES: COC1OCC(C)C=C1
Rotational constants A, B, C (GHz): 3.49923, 1.06764, 0.94622
Dipole moment mu (Debye): 0.5998
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1344.1553
Zero-point vibrational energy (Hartree): 0.182437
Internal energy at 0 K (Hartree): -424.23137
Internal energy at 298.15 K (Hartree): -424.222151
Enthalpy at 298.15 K (Hartree): -424.221207
Free energy at 298.15 K (Hartree): -424.265455
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -1990.1648737881
Atomization energy at 298.15 K (kcal/mol): -2003.043868504
Atomization enthalpy at 298.15 K (kcal/mol): -2014.898768532
Atomization free energy at 298.15 K (kcal/mol): -1848.671634432