Molecule SMILES: Cc1cc(oc1C)C
Rotational constants A, B, C (GHz): 3.45687, 1.71271, 1.17023
Dipole moment mu (Debye): 0.3628
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1054.9627
Zero-point vibrational energy (Hartree): 0.152466
Internal energy at 0 K (Hartree): -347.859515
Internal energy at 298.15 K (Hartree): -347.850706
Enthalpy at 298.15 K (Hartree): -347.849762
Free energy at 298.15 K (Hartree): -347.892842
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1797.689038218
Atomization energy at 298.15 K (kcal/mol): -1808.1596533921
Atomization enthalpy at 298.15 K (kcal/mol): -1818.236192914
Atomization free energy at 298.15 K (kcal/mol): -1678.474250889