Molecule SMILES: CCC1OCC1C(C)=O
Rotational constants A, B, C (GHz): 2.31595, 1.21153, 0.97564
Dipole moment mu (Debye): 3.1254
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1331.0188
Zero-point vibrational energy (Hartree): 0.180341
Internal energy at 0 K (Hartree): -424.233514
Internal energy at 298.15 K (Hartree): -424.223402
Enthalpy at 298.15 K (Hartree): -424.222458
Free energy at 298.15 K (Hartree): -424.269738
Heat capacity at 298.15 K (cal/mol K): 35.708
Atomization energy at 0 K (kcal/mol): -1991.5102530841
Atomization energy at 298.15 K (kcal/mol): -2003.8288822631
Atomization enthalpy at 298.15 K (kcal/mol): -2015.683782291
Atomization free energy at 298.15 K (kcal/mol): -1851.359255479