Molecule SMILES: C1CC11C=CC2COC12
Rotational constants A, B, C (GHz): 3.12888, 1.5951, 1.25698
Dipole moment mu (Debye): 1.4707
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1040.5025
Zero-point vibrational energy (Hartree): 0.161031
Internal energy at 0 K (Hartree): -385.867727
Internal energy at 298.15 K (Hartree): -385.860422
Enthalpy at 298.15 K (Hartree): -385.859477
Free energy at 298.15 K (Hartree): -385.899442
Heat capacity at 298.15 K (cal/mol K): 29.379
Atomization energy at 0 K (kcal/mol): -1898.9940911781
Atomization energy at 298.15 K (kcal/mol): -1911.2976601411
Atomization enthalpy at 298.15 K (kcal/mol): -1921.96594065
Atomization free energy at 298.15 K (kcal/mol): -1769.6406409361