Molecule SMILES: CC1CC2CCC(O)C12
Rotational constants A, B, C (GHz): 1.98216, 1.89864, 1.21283
Dipole moment mu (Debye): 1.3805
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1133.6111
Zero-point vibrational energy (Hartree): 0.207682
Internal energy at 0 K (Hartree): -388.294813
Internal energy at 298.15 K (Hartree): -388.286159
Enthalpy at 298.15 K (Hartree): -388.285215
Free energy at 298.15 K (Hartree): -388.327688
Heat capacity at 298.15 K (cal/mol K): 34.748
Atomization energy at 0 K (kcal/mol): -2166.309160124
Atomization energy at 298.15 K (kcal/mol): -2181.3204304221
Atomization enthalpy at 298.15 K (kcal/mol): -2194.36132246
Atomization free energy at 298.15 K (kcal/mol): -2010.9416967781