Molecule SMILES: CC1C2C=CC1C1OC21
Rotational constants A, B, C (GHz): 2.79548, 1.80592, 1.59738
Dipole moment mu (Debye): 1.7772
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 934.2338
Zero-point vibrational energy (Hartree): 0.161618
Internal energy at 0 K (Hartree): -385.867866
Internal energy at 298.15 K (Hartree): -385.861053
Enthalpy at 298.15 K (Hartree): -385.860109
Free energy at 298.15 K (Hartree): -385.898499
Heat capacity at 298.15 K (cal/mol K): 29.07
Atomization energy at 0 K (kcal/mol): -1899.0813149291
Atomization energy at 298.15 K (kcal/mol): -1911.6936183201
Atomization enthalpy at 298.15 K (kcal/mol): -1922.362526338
Atomization free energy at 298.15 K (kcal/mol): -1769.0488999491