Molecule SMILES: CC12C(O)C1CC2=O
Rotational constants A, B, C (GHz): 2.63695, 2.16357, 1.68906
Dipole moment mu (Debye): 4.2613
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 846.5766
Zero-point vibrational energy (Hartree): 0.129042
Internal energy at 0 K (Hartree): -383.730625
Internal energy at 298.15 K (Hartree): -383.722752
Enthalpy at 298.15 K (Hartree): -383.721808
Free energy at 298.15 K (Hartree): -383.762631
Heat capacity at 298.15 K (cal/mol K): 29.258
Atomization energy at 0 K (kcal/mol): -1580.476170359
Atomization energy at 298.15 K (kcal/mol): -1589.75640096
Atomization enthalpy at 298.15 K (kcal/mol): -1598.646948472
Atomization free energy at 298.15 K (kcal/mol): -1473.547381741