Molecule SMILES: OC12C3C4CC1CC2C34
Rotational constants A, B, C (GHz): 2.50027, 2.05059, 1.80798
Dipole moment mu (Debye): 1.0322
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 884.1834
Zero-point vibrational energy (Hartree): 0.161701
Internal energy at 0 K (Hartree): -385.851326
Internal energy at 298.15 K (Hartree): -385.844656
Enthalpy at 298.15 K (Hartree): -385.843712
Free energy at 298.15 K (Hartree): -385.881766
Heat capacity at 298.15 K (cal/mol K): 28.862
Atomization energy at 0 K (kcal/mol): -1888.702316069
Atomization energy at 298.15 K (kcal/mol): -1901.404353247
Atomization enthalpy at 298.15 K (kcal/mol): -1912.073261265
Atomization free energy at 298.15 K (kcal/mol): -1758.548791852