Molecule SMILES: CC1OC2CC2C(C)O1
Rotational constants A, B, C (GHz): 2.40104, 1.63935, 1.10479
Dipole moment mu (Debye): 1.5992
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1164.9105
Zero-point vibrational energy (Hartree): 0.182461
Internal energy at 0 K (Hartree): -424.226826
Internal energy at 298.15 K (Hartree): -424.218195
Enthalpy at 298.15 K (Hartree): -424.217251
Free energy at 298.15 K (Hartree): -424.259689
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1987.3134728921
Atomization energy at 298.15 K (kcal/mol): -2000.5614429001
Atomization enthalpy at 298.15 K (kcal/mol): -2012.416342928
Atomization free energy at 298.15 K (kcal/mol): -1845.0534175381