Molecule SMILES: CC1C2C3OC1C=CC23
Rotational constants A, B, C (GHz): 2.92643, 1.82651, 1.6319
Dipole moment mu (Debye): 1.3421
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 924.4145
Zero-point vibrational energy (Hartree): 0.162113
Internal energy at 0 K (Hartree): -385.896385
Internal energy at 298.15 K (Hartree): -385.88958
Enthalpy at 298.15 K (Hartree): -385.888636
Free energy at 298.15 K (Hartree): -385.92708
Heat capacity at 298.15 K (cal/mol K): 28.847
Atomization energy at 0 K (kcal/mol): -1916.9772441001
Atomization energy at 298.15 K (kcal/mol): -1929.5945675631
Atomization enthalpy at 298.15 K (kcal/mol): -1940.263475581
Atomization free energy at 298.15 K (kcal/mol): -1786.983734678