Molecule SMILES: c1cc(oc1)C2CC2
Rotational constants A, B, C (GHz): 5.89958, 1.46385, 1.29267
Dipole moment mu (Debye): 0.4695
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 954.3808
Zero-point vibrational energy (Hartree): 0.132167
Internal energy at 0 K (Hartree): -346.622079
Internal energy at 298.15 K (Hartree): -346.61532
Enthalpy at 298.15 K (Hartree): -346.614375
Free energy at 298.15 K (Hartree): -346.65343
Heat capacity at 298.15 K (cal/mol K): 25.897
Atomization energy at 0 K (kcal/mol): -1649.038431208
Atomization energy at 298.15 K (kcal/mol): -1659.0183343441
Atomization enthalpy at 298.15 K (kcal/mol): -1667.908254347
Atomization free energy at 298.15 K (kcal/mol): -1541.9546478671