Molecule SMILES: Cc1cc(oc1)C
Rotational constants A, B, C (GHz): 7.14925, 1.9371, 1.55351
Dipole moment mu (Debye): 0.6525
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 801.4743
Zero-point vibrational energy (Hartree): 0.124978
Internal energy at 0 K (Hartree): -308.562031
Internal energy at 298.15 K (Hartree): -308.554959
Enthalpy at 298.15 K (Hartree): -308.554015
Free energy at 298.15 K (Hartree): -308.592994
Heat capacity at 298.15 K (cal/mol K): 25.447
Atomization energy at 0 K (kcal/mol): -1515.205821724
Atomization energy at 298.15 K (kcal/mol): -1524.10013429
Atomization enthalpy at 298.15 K (kcal/mol): -1532.398313306
Atomization free energy at 298.15 K (kcal/mol): -1417.005683296