Molecule SMILES: COC1CCC(CO)O1
Rotational constants A, B, C (GHz): 2.15752, 1.39003, 0.99892
Dipole moment mu (Debye): 2.0224
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1264.0638
Zero-point vibrational energy (Hartree): 0.182727
Internal energy at 0 K (Hartree): -461.367518
Internal energy at 298.15 K (Hartree): -461.358084
Enthalpy at 298.15 K (Hartree): -461.35714
Free energy at 298.15 K (Hartree): -461.402521
Heat capacity at 298.15 K (cal/mol K): 34.527
Atomization energy at 0 K (kcal/mol): -1938.9231163571
Atomization energy at 298.15 K (kcal/mol): -1951.6665691291
Atomization enthalpy at 298.15 K (kcal/mol): -1963.521469157
Atomization free energy at 298.15 K (kcal/mol): -1797.7499065911