Molecule SMILES: C1C2C=CC3COC12C3
Rotational constants A, B, C (GHz): 2.4365, 2.27497, 1.6022
Dipole moment mu (Debye): 1.3024
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 901.796
Zero-point vibrational energy (Hartree): 0.162604
Internal energy at 0 K (Hartree): -385.859819
Internal energy at 298.15 K (Hartree): -385.853271
Enthalpy at 298.15 K (Hartree): -385.852326
Free energy at 298.15 K (Hartree): -385.890197
Heat capacity at 298.15 K (cal/mol K): 28.343
Atomization energy at 0 K (kcal/mol): -1894.0317500061
Atomization energy at 298.15 K (kcal/mol): -1906.8103432821
Atomization enthalpy at 298.15 K (kcal/mol): -1917.478623791
Atomization free energy at 298.15 K (kcal/mol): -1763.8393202311