Molecule SMILES: CC(O)C1CCC1=O
Rotational constants A, B, C (GHz): 3.11564, 1.68257, 1.41969
Dipole moment mu (Debye): 2.2439
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 960.7369
Zero-point vibrational energy (Hartree): 0.152436
Internal energy at 0 K (Hartree): -384.952759
Internal energy at 298.15 K (Hartree): -384.944361
Enthalpy at 298.15 K (Hartree): -384.943417
Free energy at 298.15 K (Hartree): -384.985718
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1719.5246346511
Atomization energy at 298.15 K (kcal/mol): -1730.252528515
Atomization enthalpy at 298.15 K (kcal/mol): -1740.329068037
Atomization free energy at 298.15 K (kcal/mol): -1599.822900338