Molecule SMILES: CC1OC(C)C(O)C=C1
Rotational constants A, B, C (GHz): 2.41081, 1.43903, 1.09648
Dipole moment mu (Debye): 1.8398
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1204.194
Zero-point vibrational energy (Hartree): 0.181998
Internal energy at 0 K (Hartree): -424.240727
Internal energy at 298.15 K (Hartree): -424.231497
Enthalpy at 298.15 K (Hartree): -424.230553
Free energy at 298.15 K (Hartree): -424.274263
Heat capacity at 298.15 K (cal/mol K): 35.558
Atomization energy at 0 K (kcal/mol): -1996.0364755011
Atomization energy at 298.15 K (kcal/mol): -2008.908567618
Atomization enthalpy at 298.15 K (kcal/mol): -2020.763467646
Atomization free energy at 298.15 K (kcal/mol): -1854.1987337041