Molecule SMILES: CC12C3C(CC13O)C2=O
Rotational constants A, B, C (GHz): 2.61812, 1.80332, 1.27306
Dipole moment mu (Debye): 4.048
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 995.0106
Zero-point vibrational energy (Hartree): 0.134693
Internal energy at 0 K (Hartree): -421.798258
Internal energy at 298.15 K (Hartree): -421.790138
Enthalpy at 298.15 K (Hartree): -421.789193
Free energy at 298.15 K (Hartree): -421.830545
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1719.068435608
Atomization energy at 298.15 K (kcal/mol): -1729.0828517391
Atomization enthalpy at 298.15 K (kcal/mol): -1738.5651402381
Atomization free energy at 298.15 K (kcal/mol): -1603.188858614