Molecule SMILES: CC1C=CC(C)C1(C)O
Rotational constants A, B, C (GHz): 1.77661, 1.68783, 1.42545
Dipole moment mu (Debye): 1.3261
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1142.1713
Zero-point vibrational energy (Hartree): 0.204499
Internal energy at 0 K (Hartree): -388.309281
Internal energy at 298.15 K (Hartree): -388.299536
Enthalpy at 298.15 K (Hartree): -388.298591
Free energy at 298.15 K (Hartree): -388.342813
Heat capacity at 298.15 K (cal/mol K): 38.59
Atomization energy at 0 K (kcal/mol): -2175.3879603361
Atomization energy at 298.15 K (kcal/mol): -2189.7146183151
Atomization enthalpy at 298.15 K (kcal/mol): -2202.754882844
Atomization free energy at 298.15 K (kcal/mol): -2020.4327704031