Molecule SMILES: COC1CC(O)C=C1C
Rotational constants A, B, C (GHz): 2.1294, 1.45161, 1.07631
Dipole moment mu (Debye): 2.9281
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1232.4764
Zero-point vibrational energy (Hartree): 0.181572
Internal energy at 0 K (Hartree): -424.229178
Internal energy at 298.15 K (Hartree): -424.219391
Enthalpy at 298.15 K (Hartree): -424.218447
Free energy at 298.15 K (Hartree): -424.26478
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -1988.78937406
Atomization energy at 298.15 K (kcal/mol): -2001.3119436641
Atomization enthalpy at 298.15 K (kcal/mol): -2013.166843692
Atomization free energy at 298.15 K (kcal/mol): -1848.248065857