Molecule SMILES: CCC1CC=CC1CO
Rotational constants A, B, C (GHz): 2.34173, 1.17157, 0.84853
Dipole moment mu (Debye): 1.4388
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1434.1814
Zero-point vibrational energy (Hartree): 0.206029
Internal energy at 0 K (Hartree): -388.300025
Internal energy at 298.15 K (Hartree): -388.290233
Enthalpy at 298.15 K (Hartree): -388.289289
Free energy at 298.15 K (Hartree): -388.334751
Heat capacity at 298.15 K (cal/mol K): 36.716
Atomization energy at 0 K (kcal/mol): -2169.5797370321
Atomization energy at 298.15 K (kcal/mol): -2183.8769020881
Atomization enthalpy at 298.15 K (kcal/mol): -2196.917794126
Atomization free energy at 298.15 K (kcal/mol): -2015.3737928451