Molecule SMILES: CC12COCC1C2C=O
Rotational constants A, B, C (GHz): 2.21054, 1.50286, 1.168
Dipole moment mu (Debye): 3.8601
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1134.933
Zero-point vibrational energy (Hartree): 0.159246
Internal energy at 0 K (Hartree): -423.030994
Internal energy at 298.15 K (Hartree): -423.022531
Enthalpy at 298.15 K (Hartree): -423.021587
Free energy at 298.15 K (Hartree): -423.063996
Heat capacity at 298.15 K (cal/mol K): 31.854
Atomization energy at 0 K (kcal/mol): -1864.7697503181
Atomization energy at 298.15 K (kcal/mol): -1876.3460363501
Atomization enthalpy at 298.15 K (kcal/mol): -1887.014944368
Atomization free energy at 298.15 K (kcal/mol): -1735.967880487