Molecule SMILES: CC1CC11CC2CC2O1
Rotational constants A, B, C (GHz): 3.02004, 1.36751, 1.23522
Dipole moment mu (Debye): 1.247
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1128.9899
Zero-point vibrational energy (Hartree): 0.182826
Internal energy at 0 K (Hartree): -387.068606
Internal energy at 298.15 K (Hartree): -387.060375
Enthalpy at 298.15 K (Hartree): -387.05943
Free energy at 298.15 K (Hartree): -387.10115
Heat capacity at 298.15 K (cal/mol K): 32.999
Atomization energy at 0 K (kcal/mol): -2024.7048516751
Atomization energy at 298.15 K (kcal/mol): -2038.2044527921
Atomization enthalpy at 298.15 K (kcal/mol): -2050.058725311
Atomization free energy at 298.15 K (kcal/mol): -1882.5006446221