Molecule SMILES: C1CC11C2COC1C=C2
Rotational constants A, B, C (GHz): 2.77372, 1.81455, 1.60547
Dipole moment mu (Debye): 1.4999
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 934.817
Zero-point vibrational energy (Hartree): 0.161507
Internal energy at 0 K (Hartree): -385.86627
Internal energy at 298.15 K (Hartree): -385.859373
Enthalpy at 298.15 K (Hartree): -385.858428
Free energy at 298.15 K (Hartree): -385.897091
Heat capacity at 298.15 K (cal/mol K): 29.069
Atomization energy at 0 K (kcal/mol): -1898.079810565
Atomization energy at 298.15 K (kcal/mol): -1910.6394032001
Atomization enthalpy at 298.15 K (kcal/mol): -1921.307683709
Atomization free energy at 298.15 K (kcal/mol): -1768.165367277