Molecule SMILES: COC1CCC(O)CO1
Rotational constants A, B, C (GHz): 3.24305, 1.10002, 0.97302
Dipole moment mu (Debye): 2.2008
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1297.4472
Zero-point vibrational energy (Hartree): 0.183062
Internal energy at 0 K (Hartree): -461.366859
Internal energy at 298.15 K (Hartree): -461.357827
Enthalpy at 298.15 K (Hartree): -461.356883
Free energy at 298.15 K (Hartree): -461.400582
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1938.5095879261
Atomization energy at 298.15 K (kcal/mol): -1951.505299316
Atomization enthalpy at 298.15 K (kcal/mol): -1963.360199344
Atomization free energy at 298.15 K (kcal/mol): -1796.5331666401