Molecule SMILES: CC1=CC2(O)CC1C2
Rotational constants A, B, C (GHz): 4.19498, 1.7018, 1.50424
Dipole moment mu (Debye): 1.5149
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 906.4066
Zero-point vibrational energy (Hartree): 0.153829
Internal energy at 0 K (Hartree): -347.777803
Internal energy at 298.15 K (Hartree): -347.770426
Enthalpy at 298.15 K (Hartree): -347.769482
Free energy at 298.15 K (Hartree): -347.808836
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1746.41402281
Atomization energy at 298.15 K (kcal/mol): -1757.783230872
Atomization enthalpy at 298.15 K (kcal/mol): -1767.859770394
Atomization free energy at 298.15 K (kcal/mol): -1625.759729835