Molecule SMILES: CC(=O)C12CC1OC2=O
Rotational constants A, B, C (GHz): 2.62239, 1.60371, 1.10425
Dipole moment mu (Debye): 1.4436
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1056.9239
Zero-point vibrational energy (Hartree): 0.110461
Internal energy at 0 K (Hartree): -457.780946
Internal energy at 298.15 K (Hartree): -457.772672
Enthalpy at 298.15 K (Hartree): -457.771728
Free energy at 298.15 K (Hartree): -457.814582
Heat capacity at 298.15 K (cal/mol K): 29.67
Atomization energy at 0 K (kcal/mol): -1571.871766951
Atomization energy at 298.15 K (kcal/mol): -1580.0118136991
Atomization enthalpy at 298.15 K (kcal/mol): -1588.308737697
Atomization free energy at 298.15 K (kcal/mol): -1469.9536376981