Molecule SMILES: c1cc(oc1)C2CCC2
Rotational constants A, B, C (GHz): 4.75179, 1.00749, 0.95694
Dipole moment mu (Debye): 0.3923
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1292.6751
Zero-point vibrational energy (Hartree): 0.161399
Internal energy at 0 K (Hartree): -385.912672
Internal energy at 298.15 K (Hartree): -385.904961
Enthalpy at 298.15 K (Hartree): -385.904016
Free energy at 298.15 K (Hartree): -385.945627
Heat capacity at 298.15 K (cal/mol K): 29.674
Atomization energy at 0 K (kcal/mol): -1927.1974831831
Atomization energy at 298.15 K (kcal/mol): -1939.2462834921
Atomization enthalpy at 298.15 K (kcal/mol): -1949.914564001
Atomization free energy at 298.15 K (kcal/mol): -1798.6221441011