Molecule SMILES: COC1CC(=O)CCO1
Rotational constants A, B, C (GHz): 3.26944, 1.11724, 0.88766
Dipole moment mu (Debye): 2.4867
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1310.1541
Zero-point vibrational energy (Hartree): 0.158856
Internal energy at 0 K (Hartree): -460.184264
Internal energy at 298.15 K (Hartree): -460.175462
Enthalpy at 298.15 K (Hartree): -460.174518
Free energy at 298.15 K (Hartree): -460.218171
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -1824.2722019851
Atomization energy at 298.15 K (kcal/mol): -1835.635134957
Atomization enthalpy at 298.15 K (kcal/mol): -1846.304042975
Atomization free energy at 298.15 K (kcal/mol): -1695.7822041271