Molecule SMILES: COC1CCC1(O)CO
Rotational constants A, B, C (GHz): 2.8577, 1.06877, 0.942
Dipole moment mu (Debye): 2.3217
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1350.1854
Zero-point vibrational energy (Hartree): 0.180134
Internal energy at 0 K (Hartree): -461.330029
Internal energy at 298.15 K (Hartree): -461.319847
Enthalpy at 298.15 K (Hartree): -461.318903
Free energy at 298.15 K (Hartree): -461.365204
Heat capacity at 298.15 K (cal/mol K): 37.252
Atomization energy at 0 K (kcal/mol): -1915.3984314561
Atomization energy at 298.15 K (kcal/mol): -1927.6725074961
Atomization enthalpy at 298.15 K (kcal/mol): -1939.527407524
Atomization free energy at 298.15 K (kcal/mol): -1774.333153238