Molecule SMILES: OC12CC1OC(=O)C2=O
Rotational constants A, B, C (GHz): 2.73311, 1.77211, 1.20475
Dipole moment mu (Debye): 3.774
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0945
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 956.0603
Zero-point vibrational energy (Hartree): 0.087826
Internal energy at 0 K (Hartree): -493.719226
Internal energy at 298.15 K (Hartree): -493.711688
Enthalpy at 298.15 K (Hartree): -493.710744
Free energy at 298.15 K (Hartree): -493.751394
Heat capacity at 298.15 K (cal/mol K): 27.957
Atomization energy at 0 K (kcal/mol): -1396.8086786221
Atomization energy at 298.15 K (kcal/mol): -1403.632838997
Atomization enthalpy at 298.15 K (kcal/mol): -1410.743770985
Atomization free energy at 298.15 K (kcal/mol): -1307.084304257