Molecule SMILES: C1CC2C1C21CC2OC12
Rotational constants A, B, C (GHz): 4.23048, 1.23604, 1.19337
Dipole moment mu (Debye): 1.9066
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1099.6163
Zero-point vibrational energy (Hartree): 0.160009
Internal energy at 0 K (Hartree): -385.812197
Internal energy at 298.15 K (Hartree): -385.804949
Enthalpy at 298.15 K (Hartree): -385.804005
Free energy at 298.15 K (Hartree): -385.843785
Heat capacity at 298.15 K (cal/mol K): 29.357
Atomization energy at 0 K (kcal/mol): -1864.1485164081
Atomization energy at 298.15 K (kcal/mol): -1876.4878533841
Atomization enthalpy at 298.15 K (kcal/mol): -1887.156761402
Atomization free energy at 298.15 K (kcal/mol): -1734.7153725231