Molecule SMILES: CC1(O)CC=CCC=C1
Rotational constants A, B, C (GHz): 2.54514, 1.42093, 1.14823
Dipole moment mu (Debye): 1.4355
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1167.8111
Zero-point vibrational energy (Hartree): 0.182262
Internal energy at 0 K (Hartree): -387.098638
Internal energy at 298.15 K (Hartree): -387.089539
Enthalpy at 298.15 K (Hartree): -387.088595
Free energy at 298.15 K (Hartree): -387.132331
Heat capacity at 298.15 K (cal/mol K): 35.492
Atomization energy at 0 K (kcal/mol): -2043.550201963
Atomization energy at 298.15 K (kcal/mol): -2056.505125268
Atomization enthalpy at 298.15 K (kcal/mol): -2068.360025296
Atomization free energy at 298.15 K (kcal/mol): -1902.067002751