Molecule SMILES: CC1=CC2(O)CC2CC1
Rotational constants A, B, C (GHz): 2.6097, 1.3946, 1.07642
Dipole moment mu (Debye): 1.1992
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1209.4482
Zero-point vibrational energy (Hartree): 0.182741
Internal energy at 0 K (Hartree): -387.09603
Internal energy at 298.15 K (Hartree): -387.087242
Enthalpy at 298.15 K (Hartree): -387.086297
Free energy at 298.15 K (Hartree): -387.128964
Heat capacity at 298.15 K (cal/mol K): 34.744
Atomization energy at 0 K (kcal/mol): -2041.913658491
Atomization energy at 298.15 K (kcal/mol): -2055.0637370951
Atomization enthalpy at 298.15 K (kcal/mol): -2066.918009614
Atomization free energy at 298.15 K (kcal/mol): -1899.954179948