Molecule SMILES: C1OC2CC1C=CC2
Rotational constants A, B, C (GHz): 3.08677, 2.59233, 2.07145
Dipole moment mu (Debye): 1.3882
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 752.9605
Zero-point vibrational energy (Hartree): 0.157805
Internal energy at 0 K (Hartree): -347.823999
Internal energy at 298.15 K (Hartree): -347.817927
Enthalpy at 298.15 K (Hartree): -347.816983
Free energy at 298.15 K (Hartree): -347.853816
Heat capacity at 298.15 K (cal/mol K): 25.28
Atomization energy at 0 K (kcal/mol): -1775.4024285741
Atomization energy at 298.15 K (kcal/mol): -1787.590535881
Atomization enthalpy at 298.15 K (kcal/mol): -1797.667075403
Atomization free energy at 298.15 K (kcal/mol): -1653.985084655