Molecule SMILES: C1C23COCC12C=CC3
Rotational constants A, B, C (GHz): 3.18859, 1.69425, 1.45039
Dipole moment mu (Debye): 1.5644
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 959.2916
Zero-point vibrational energy (Hartree): 0.162387
Internal energy at 0 K (Hartree): -385.887499
Internal energy at 298.15 K (Hartree): -385.880677
Enthalpy at 298.15 K (Hartree): -385.879733
Free energy at 298.15 K (Hartree): -385.918257
Heat capacity at 298.15 K (cal/mol K): 28.551
Atomization energy at 0 K (kcal/mol): -1911.401199126
Atomization energy at 298.15 K (kcal/mol): -1924.007854936
Atomization enthalpy at 298.15 K (kcal/mol): -1934.676762954
Atomization free energy at 298.15 K (kcal/mol): -1781.447222771