Molecule SMILES: CCC12CC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.60632, 1.25117, 1.0394
Dipole moment mu (Debye): 3.2547
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1226.3307
Zero-point vibrational energy (Hartree): 0.157568
Internal energy at 0 K (Hartree): -423.02011
Internal energy at 298.15 K (Hartree): -423.011013
Enthalpy at 298.15 K (Hartree): -423.010069
Free energy at 298.15 K (Hartree): -423.05403
Heat capacity at 298.15 K (cal/mol K): 34.115
Atomization energy at 0 K (kcal/mol): -1857.9399423621
Atomization energy at 298.15 K (kcal/mol): -1869.1183876881
Atomization enthalpy at 298.15 K (kcal/mol): -1879.787295706
Atomization free energy at 298.15 K (kcal/mol): -1729.7141257931