Molecule SMILES: CC(C)C1=CCC(O)C1
Rotational constants A, B, C (GHz): 2.90938, 1.00635, 0.93133
Dipole moment mu (Debye): 1.1621
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1422.638
Zero-point vibrational energy (Hartree): 0.20512
Internal energy at 0 K (Hartree): -388.312593
Internal energy at 298.15 K (Hartree): -388.302653
Enthalpy at 298.15 K (Hartree): -388.301709
Free energy at 298.15 K (Hartree): -388.347613
Heat capacity at 298.15 K (cal/mol K): 37.568
Atomization energy at 0 K (kcal/mol): -2177.4662701441
Atomization energy at 298.15 K (kcal/mol): -2191.6705638681
Atomization enthalpy at 298.15 K (kcal/mol): -2204.711455906
Atomization free energy at 298.15 K (kcal/mol): -2023.4448136031