Molecule SMILES: CCC(=O)OC1CCC1
Rotational constants A, B, C (GHz): 5.05119, 0.76657, 0.71626
Dipole moment mu (Debye): 1.7198
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1666.5957
Zero-point vibrational energy (Hartree): 0.18134
Internal energy at 0 K (Hartree): -424.2626
Internal energy at 298.15 K (Hartree): -424.252795
Enthalpy at 298.15 K (Hartree): -424.251851
Free energy at 298.15 K (Hartree): -424.298959
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -2009.7619798581
Atomization energy at 298.15 K (kcal/mol): -2022.2732543
Atomization enthalpy at 298.15 K (kcal/mol): -2034.128154328
Atomization free energy at 298.15 K (kcal/mol): -1869.6956959681