Molecule SMILES: CC12C(O)C1OCC2=O
Rotational constants A, B, C (GHz): 2.11922, 1.82243, 1.41724
Dipole moment mu (Debye): 2.6575
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 994.1779
Zero-point vibrational energy (Hartree): 0.134337
Internal energy at 0 K (Hartree): -458.9616
Internal energy at 298.15 K (Hartree): -458.952973
Enthalpy at 298.15 K (Hartree): -458.952029
Free energy at 298.15 K (Hartree): -458.994888
Heat capacity at 298.15 K (cal/mol K): 31.799
Atomization energy at 0 K (kcal/mol): -1684.8911579231
Atomization energy at 298.15 K (kcal/mol): -1694.586799482
Atomization enthalpy at 298.15 K (kcal/mol): -1704.06971549
Atomization free energy at 298.15 K (kcal/mol): -1569.383693766