Molecule SMILES: CC1=CC2CC2OC1
Rotational constants A, B, C (GHz): 3.93198, 1.83615, 1.43618
Dipole moment mu (Debye): 1.0932
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 914.0588
Zero-point vibrational energy (Hartree): 0.154761
Internal energy at 0 K (Hartree): -347.795453
Internal energy at 298.15 K (Hartree): -347.7882
Enthalpy at 298.15 K (Hartree): -347.787256
Free energy at 298.15 K (Hartree): -347.82662
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1757.4895566601
Atomization energy at 298.15 K (kcal/mol): -1768.9365758381
Atomization enthalpy at 298.15 K (kcal/mol): -1779.01311536
Atomization free energy at 298.15 K (kcal/mol): -1636.9193498911