Molecule SMILES: COC1CC(O)CCO1
Rotational constants A, B, C (GHz): 3.17002, 1.06418, 0.84115
Dipole moment mu (Debye): 2.6177
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1393.5186
Zero-point vibrational energy (Hartree): 0.182545
Internal energy at 0 K (Hartree): -461.365202
Internal energy at 298.15 K (Hartree): -461.355975
Enthalpy at 298.15 K (Hartree): -461.355031
Free energy at 298.15 K (Hartree): -461.399084
Heat capacity at 298.15 K (cal/mol K): 34.712
Atomization energy at 0 K (kcal/mol): -1937.4698055131
Atomization energy at 298.15 K (kcal/mol): -1950.343152648
Atomization enthalpy at 298.15 K (kcal/mol): -1962.198052676
Atomization free energy at 298.15 K (kcal/mol): -1795.5931581581