Molecule SMILES: CC1=CC2C3CC1OC23
Rotational constants A, B, C (GHz): 3.1251, 1.68271, 1.50848
Dipole moment mu (Debye): 1.2182
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 965.9515
Zero-point vibrational energy (Hartree): 0.162025
Internal energy at 0 K (Hartree): -385.901544
Internal energy at 298.15 K (Hartree): -385.894631
Enthalpy at 298.15 K (Hartree): -385.893687
Free energy at 298.15 K (Hartree): -385.932466
Heat capacity at 298.15 K (cal/mol K): 28.921
Atomization energy at 0 K (kcal/mol): -1920.2145630311
Atomization energy at 298.15 K (kcal/mol): -1932.7641155221
Atomization enthalpy at 298.15 K (kcal/mol): -1943.43302354
Atomization free energy at 298.15 K (kcal/mol): -1790.3634981521