Molecule SMILES: CC12C3C(=O)C1CC23O
Rotational constants A, B, C (GHz): 2.58048, 1.55728, 1.32781
Dipole moment mu (Debye): 2.829
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1022.6067
Zero-point vibrational energy (Hartree): 0.134943
Internal energy at 0 K (Hartree): -421.798755
Internal energy at 298.15 K (Hartree): -421.790716
Enthalpy at 298.15 K (Hartree): -421.789772
Free energy at 298.15 K (Hartree): -421.830995
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1719.3803075811
Atomization energy at 298.15 K (kcal/mol): -1729.445551941
Atomization enthalpy at 298.15 K (kcal/mol): -1738.9284679491
Atomization free energy at 298.15 K (kcal/mol): -1603.471237664