Molecule SMILES: CC1(O)CC2=CCCC12
Rotational constants A, B, C (GHz): 3.06538, 1.31789, 1.18201
Dipole moment mu (Debye): 1.499
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1150.3221
Zero-point vibrational energy (Hartree): 0.182603
Internal energy at 0 K (Hartree): -387.08053
Internal energy at 298.15 K (Hartree): -387.072025
Enthalpy at 298.15 K (Hartree): -387.071081
Free energy at 298.15 K (Hartree): -387.11303
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -2032.1872689911
Atomization energy at 298.15 K (kcal/mol): -2045.514932642
Atomization enthalpy at 298.15 K (kcal/mol): -2057.36983267
Atomization free energy at 298.15 K (kcal/mol): -1889.955451542