Molecule SMILES: CC(C)c1conc1O
Rotational constants A, B, C (GHz): 2.5781, 1.37131, 0.98011
Dipole moment mu (Debye): 2.094
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1217.4751
Zero-point vibrational energy (Hartree): 0.14723
Internal energy at 0 K (Hartree): -439.091873
Internal energy at 298.15 K (Hartree): -439.083089
Enthalpy at 298.15 K (Hartree): -439.082144
Free energy at 298.15 K (Hartree): -439.125659
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1754.3676993851
Atomization energy at 298.15 K (kcal/mol): -1764.853374775
Atomization enthalpy at 298.15 K (kcal/mol): -1774.9286592791
Atomization free energy at 298.15 K (kcal/mol): -1632.435170577