Molecule SMILES: CCC1=CC(C)C(O)C1
Rotational constants A, B, C (GHz): 3.12076, 0.99554, 0.86009
Dipole moment mu (Debye): 1.6719
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1473.6694
Zero-point vibrational energy (Hartree): 0.205358
Internal energy at 0 K (Hartree): -388.314726
Internal energy at 298.15 K (Hartree): -388.304833
Enthalpy at 298.15 K (Hartree): -388.303888
Free energy at 298.15 K (Hartree): -388.349413
Heat capacity at 298.15 K (cal/mol K): 37.525
Atomization energy at 0 K (kcal/mol): -2178.8047468411
Atomization energy at 298.15 K (kcal/mol): -2193.0385334881
Atomization enthalpy at 298.15 K (kcal/mol): -2206.078798017
Atomization free energy at 298.15 K (kcal/mol): -2024.5743298031