Molecule SMILES: CC1C=CC2COC12
Rotational constants A, B, C (GHz): 3.29518, 2.29101, 1.62013
Dipole moment mu (Debye): 1.5263
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 840.8446
Zero-point vibrational energy (Hartree): 0.155554
Internal energy at 0 K (Hartree): -347.798781
Internal energy at 298.15 K (Hartree): -347.791842
Enthalpy at 298.15 K (Hartree): -347.790898
Free energy at 298.15 K (Hartree): -347.829754
Heat capacity at 298.15 K (cal/mol K): 27.096
Atomization energy at 0 K (kcal/mol): -1759.5779066121
Atomization energy at 298.15 K (kcal/mol): -1771.221963616
Atomization enthalpy at 298.15 K (kcal/mol): -1781.298503138
Atomization free energy at 298.15 K (kcal/mol): -1638.885963097