Molecule SMILES: CC12OCC1CCC2=O
Rotational constants A, B, C (GHz): 2.17268, 1.93941, 1.36956
Dipole moment mu (Debye): 3.6391
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1015.7041
Zero-point vibrational energy (Hartree): 0.159379
Internal energy at 0 K (Hartree): -423.045394
Internal energy at 298.15 K (Hartree): -423.037173
Enthalpy at 298.15 K (Hartree): -423.036229
Free energy at 298.15 K (Hartree): -423.078102
Heat capacity at 298.15 K (cal/mol K): 31.458
Atomization energy at 0 K (kcal/mol): -1873.8058799181
Atomization energy at 298.15 K (kcal/mol): -1885.5340231281
Atomization enthalpy at 298.15 K (kcal/mol): -1896.202931146
Atomization free energy at 298.15 K (kcal/mol): -1744.819522441