Molecule SMILES: CC1(O)C=CCCC=C1
Rotational constants A, B, C (GHz): 2.54854, 1.41091, 1.15834
Dipole moment mu (Debye): 1.5685
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1169.9788
Zero-point vibrational energy (Hartree): 0.182469
Internal energy at 0 K (Hartree): -387.095253
Internal energy at 298.15 K (Hartree): -387.086273
Enthalpy at 298.15 K (Hartree): -387.085329
Free energy at 298.15 K (Hartree): -387.128442
Heat capacity at 298.15 K (cal/mol K): 35.452
Atomization energy at 0 K (kcal/mol): -2041.4260839981
Atomization energy at 298.15 K (kcal/mol): -2054.455680874
Atomization enthalpy at 298.15 K (kcal/mol): -2066.310580902
Atomization free energy at 298.15 K (kcal/mol): -1899.62662025