Molecule SMILES: CCC1C(O)CC1OC
Rotational constants A, B, C (GHz): 2.38328, 1.17717, 1.00633
Dipole moment mu (Debye): 2.3947
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1351.4079
Zero-point vibrational energy (Hartree): 0.204529
Internal energy at 0 K (Hartree): -425.40771
Internal energy at 298.15 K (Hartree): -425.397555
Enthalpy at 298.15 K (Hartree): -425.396611
Free energy at 298.15 K (Hartree): -425.442804
Heat capacity at 298.15 K (cal/mol K): 37.757
Atomization energy at 0 K (kcal/mol): -2100.4771909341
Atomization energy at 298.15 K (kcal/mol): -2114.545942714
Atomization enthalpy at 298.15 K (kcal/mol): -2127.5868347521
Atomization free energy at 298.15 K (kcal/mol): -1946.2461463871