Molecule SMILES: OC1CC11C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.79597, 1.36445, 1.24524
Dipole moment mu (Debye): 2.4995
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1094.1133
Zero-point vibrational energy (Hartree): 0.158332
Internal energy at 0 K (Hartree): -422.946243
Internal energy at 298.15 K (Hartree): -422.937872
Enthalpy at 298.15 K (Hartree): -422.936927
Free energy at 298.15 K (Hartree): -422.978765
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1811.5877350591
Atomization energy at 298.15 K (kcal/mol): -1823.2217519191
Atomization enthalpy at 298.15 K (kcal/mol): -1833.890032428
Atomization free energy at 298.15 K (kcal/mol): -1682.484660908