Molecule SMILES: CCC1(O)CC=CC1C
Rotational constants A, B, C (GHz): 2.35958, 1.37278, 1.14075
Dipole moment mu (Debye): 1.3334
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1230.9722
Zero-point vibrational energy (Hartree): 0.204843
Internal energy at 0 K (Hartree): -388.308861
Internal energy at 298.15 K (Hartree): -388.299101
Enthalpy at 298.15 K (Hartree): -388.298157
Free energy at 298.15 K (Hartree): -388.342803
Heat capacity at 298.15 K (cal/mol K): 37.979
Atomization energy at 0 K (kcal/mol): -2175.124406556
Atomization energy at 298.15 K (kcal/mol): -2189.4416519
Atomization enthalpy at 298.15 K (kcal/mol): -2202.482543938
Atomization free energy at 298.15 K (kcal/mol): -2020.426495313