Molecule SMILES: OCC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.13597, 1.96946, 1.55131
Dipole moment mu (Debye): 2.8192
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 858.3855
Zero-point vibrational energy (Hartree): 0.130787
Internal energy at 0 K (Hartree): -383.701968
Internal energy at 298.15 K (Hartree): -383.694665
Enthalpy at 298.15 K (Hartree): -383.693721
Free energy at 298.15 K (Hartree): -383.733832
Heat capacity at 298.15 K (cal/mol K): 27.357
Atomization energy at 0 K (kcal/mol): -1562.4936449461
Atomization energy at 298.15 K (kcal/mol): -1572.131555677
Atomization enthalpy at 298.15 K (kcal/mol): -1581.022103189
Atomization free energy at 298.15 K (kcal/mol): -1455.4757500501