Molecule SMILES: CCc1cc(no1)OC
Rotational constants A, B, C (GHz): 5.64858, 0.8523, 0.78645
Dipole moment mu (Debye): 1.7066
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1494.2649
Zero-point vibrational energy (Hartree): 0.147042
Internal energy at 0 K (Hartree): -439.086021
Internal energy at 298.15 K (Hartree): -439.076961
Enthalpy at 298.15 K (Hartree): -439.076017
Free energy at 298.15 K (Hartree): -439.120594
Heat capacity at 298.15 K (cal/mol K): 32.236
Atomization energy at 0 K (kcal/mol): -1750.6955167171
Atomization energy at 298.15 K (kcal/mol): -1761.007999623
Atomization enthalpy at 298.15 K (kcal/mol): -1771.083911636
Atomization free energy at 298.15 K (kcal/mol): -1629.256837492