Molecule SMILES: CC1CCC(O)C(C)O1
Rotational constants A, B, C (GHz): 2.24989, 1.44669, 1.07625
Dipole moment mu (Debye): 1.823
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1246.8652
Zero-point vibrational energy (Hartree): 0.20595
Internal energy at 0 K (Hartree): -425.452197
Internal energy at 298.15 K (Hartree): -425.442773
Enthalpy at 298.15 K (Hartree): -425.441828
Free energy at 298.15 K (Hartree): -425.485693
Heat capacity at 298.15 K (cal/mol K): 36.941
Atomization energy at 0 K (kcal/mol): -2128.3931838171
Atomization energy at 298.15 K (kcal/mol): -2142.9206446761
Atomization enthalpy at 298.15 K (kcal/mol): -2155.960909205
Atomization free energy at 298.15 K (kcal/mol): -1973.1593798881