Molecule SMILES: CCC1C(O)C11COC1
Rotational constants A, B, C (GHz): 2.94028, 1.05012, 0.94927
Dipole moment mu (Debye): 1.1189
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1351.8209
Zero-point vibrational energy (Hartree): 0.181124
Internal energy at 0 K (Hartree): -424.182502
Internal energy at 298.15 K (Hartree): -424.172834
Enthalpy at 298.15 K (Hartree): -424.17189
Free energy at 298.15 K (Hartree): -424.217364
Heat capacity at 298.15 K (cal/mol K): 35.313
Atomization energy at 0 K (kcal/mol): -1959.4997639761
Atomization energy at 298.15 K (kcal/mol): -1972.0970071511
Atomization enthalpy at 298.15 K (kcal/mol): -1983.9519071791
Atomization free energy at 298.15 K (kcal/mol): -1818.494099113