Molecule SMILES: CC1CC2COC2C1
Rotational constants A, B, C (GHz): 4.36463, 1.55202, 1.3343
Dipole moment mu (Debye): 1.8545
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 991.3809
Zero-point vibrational energy (Hartree): 0.179117
Internal energy at 0 K (Hartree): -349.004829
Internal energy at 298.15 K (Hartree): -348.99744
Enthalpy at 298.15 K (Hartree): -348.996496
Free energy at 298.15 K (Hartree): -349.036598
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1888.53226113
Atomization energy at 298.15 K (kcal/mol): -1901.6710445721
Atomization enthalpy at 298.15 K (kcal/mol): -1912.933576104
Atomization free energy at 298.15 K (kcal/mol): -1754.9688530071