Molecule SMILES: CC12COCC1CC2=O
Rotational constants A, B, C (GHz): 2.41701, 1.61189, 1.38824
Dipole moment mu (Debye): 2.9528
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1032.505
Zero-point vibrational energy (Hartree): 0.159233
Internal energy at 0 K (Hartree): -423.045004
Internal energy at 298.15 K (Hartree): -423.036731
Enthalpy at 298.15 K (Hartree): -423.035787
Free energy at 298.15 K (Hartree): -423.078064
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1873.5611514081
Atomization energy at 298.15 K (kcal/mol): -1885.25666415
Atomization enthalpy at 298.15 K (kcal/mol): -1895.925572168
Atomization free energy at 298.15 K (kcal/mol): -1744.795677099