Molecule SMILES: COC12CC1(O)CC=C2
Rotational constants A, B, C (GHz): 2.58759, 1.58436, 1.19664
Dipole moment mu (Debye): 2.0254
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1093.5583
Zero-point vibrational energy (Hartree): 0.157948
Internal energy at 0 K (Hartree): -423.003393
Internal energy at 298.15 K (Hartree): -422.994665
Enthalpy at 298.15 K (Hartree): -422.993721
Free energy at 298.15 K (Hartree): -423.036419
Heat capacity at 298.15 K (cal/mol K): 33.586
Atomization energy at 0 K (kcal/mol): -1847.4498744091
Atomization energy at 298.15 K (kcal/mol): -1858.859870556
Atomization enthalpy at 298.15 K (kcal/mol): -1869.528778574
Atomization free energy at 298.15 K (kcal/mol): -1718.6630647941