Molecule SMILES: CC1=C(C)CC(O)CC1
Rotational constants A, B, C (GHz): 2.56879, 1.22307, 0.86793
Dipole moment mu (Debye): 1.4187
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1393.97
Zero-point vibrational energy (Hartree): 0.205445
Internal energy at 0 K (Hartree): -388.322038
Internal energy at 298.15 K (Hartree): -388.312115
Enthalpy at 298.15 K (Hartree): -388.311171
Free energy at 298.15 K (Hartree): -388.356415
Heat capacity at 298.15 K (cal/mol K): 37.69
Atomization energy at 0 K (kcal/mol): -2183.3930926491
Atomization energy at 298.15 K (kcal/mol): -2197.6080540261
Atomization enthalpy at 298.15 K (kcal/mol): -2210.648946064
Atomization free energy at 298.15 K (kcal/mol): -2028.9681478211