Molecule SMILES: C1COCC(=C1)C2CC2
Rotational constants A, B, C (GHz): 3.63927, 1.057, 0.89979
Dipole moment mu (Debye): 1.2855
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1353.552
Zero-point vibrational energy (Hartree): 0.18418
Internal energy at 0 K (Hartree): -387.083817
Internal energy at 298.15 K (Hartree): -387.075463
Enthalpy at 298.15 K (Hartree): -387.074519
Free energy at 298.15 K (Hartree): -387.117151
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -2034.2498910741
Atomization energy at 298.15 K (kcal/mol): -2047.6723085841
Atomization enthalpy at 298.15 K (kcal/mol): -2059.527208612
Atomization free energy at 298.15 K (kcal/mol): -1892.5414161311