Molecule SMILES: CCc1ccoc1
Rotational constants A, B, C (GHz): 6.83457, 1.8199, 1.57283
Dipole moment mu (Debye): 0.8155
Isotropic polarizability alpha (Bohr^3): 62.32
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 799.0433
Zero-point vibrational energy (Hartree): 0.126187
Internal energy at 0 K (Hartree): -308.55123
Internal energy at 298.15 K (Hartree): -308.54462
Enthalpy at 298.15 K (Hartree): -308.543676
Free energy at 298.15 K (Hartree): -308.582129
Heat capacity at 298.15 K (cal/mol K): 24.173
Atomization energy at 0 K (kcal/mol): -1508.428097015
Atomization energy at 298.15 K (kcal/mol): -1517.6123187391
Atomization enthalpy at 298.15 K (kcal/mol): -1525.910497755
Atomization free energy at 298.15 K (kcal/mol): -1410.1877980111