Molecule SMILES: CC1(C)C(O)C=CC1O
Rotational constants A, B, C (GHz): 2.17944, 1.58594, 1.20664
Dipole moment mu (Debye): 1.4517
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1126.9284
Zero-point vibrational energy (Hartree): 0.181316
Internal energy at 0 K (Hartree): -424.235001
Internal energy at 298.15 K (Hartree): -424.22553
Enthalpy at 298.15 K (Hartree): -424.224586
Free energy at 298.15 K (Hartree): -424.268436
Heat capacity at 298.15 K (cal/mol K): 37.216
Atomization energy at 0 K (kcal/mol): -1992.4433589671
Atomization energy at 298.15 K (kcal/mol): -2005.164221415
Atomization enthalpy at 298.15 K (kcal/mol): -2017.019121443
Atomization free energy at 298.15 K (kcal/mol): -1850.542238761