Molecule SMILES: CC1C=CC=CC2OC12
Rotational constants A, B, C (GHz): 2.54847, 1.69328, 1.19906
Dipole moment mu (Debye): 1.6909
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1082.2661
Zero-point vibrational energy (Hartree): 0.160347
Internal energy at 0 K (Hartree): -385.881434
Internal energy at 298.15 K (Hartree): -385.873579
Enthalpy at 298.15 K (Hartree): -385.872635
Free energy at 298.15 K (Hartree): -385.913675
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1907.5953570411
Atomization energy at 298.15 K (kcal/mol): -1919.5537960541
Atomization enthalpy at 298.15 K (kcal/mol): -1930.222704072
Atomization free energy at 298.15 K (kcal/mol): -1778.5719765331