Molecule SMILES: CC(O)C1CCC(=O)O1
Rotational constants A, B, C (GHz): 2.95832, 1.14514, 1.01019
Dipole moment mu (Debye): 3.4392
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1248.9237
Zero-point vibrational energy (Hartree): 0.159183
Internal energy at 0 K (Hartree): -460.219976
Internal energy at 298.15 K (Hartree): -460.211101
Enthalpy at 298.15 K (Hartree): -460.210156
Free energy at 298.15 K (Hartree): -460.253855
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1846.6818033931
Atomization energy at 298.15 K (kcal/mol): -1857.998928208
Atomization enthalpy at 298.15 K (kcal/mol): -1868.667208717
Atomization free energy at 298.15 K (kcal/mol): -1718.174235283