Molecule SMILES: CC1C(O)C=CC1(C)C
Rotational constants A, B, C (GHz): 2.21213, 1.52689, 1.2192
Dipole moment mu (Debye): 1.6623
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1172.6266
Zero-point vibrational energy (Hartree): 0.204704
Internal energy at 0 K (Hartree): -388.309222
Internal energy at 298.15 K (Hartree): -388.299353
Enthalpy at 298.15 K (Hartree): -388.298408
Free energy at 298.15 K (Hartree): -388.34295
Heat capacity at 298.15 K (cal/mol K): 38.603
Atomization energy at 0 K (kcal/mol): -2175.350937305
Atomization energy at 298.15 K (kcal/mol): -2189.599784168
Atomization enthalpy at 298.15 K (kcal/mol): -2202.640048697
Atomization free energy at 298.15 K (kcal/mol): -2020.518739136