Molecule SMILES: CC12C3C(CC13O)C2O
Rotational constants A, B, C (GHz): 2.65619, 1.70852, 1.22155
Dipole moment mu (Debye): 2.4519
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1043.2424
Zero-point vibrational energy (Hartree): 0.158286
Internal energy at 0 K (Hartree): -422.971909
Internal energy at 298.15 K (Hartree): -422.963479
Enthalpy at 298.15 K (Hartree): -422.962534
Free energy at 298.15 K (Hartree): -423.004156
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1827.6933810531
Atomization energy at 298.15 K (kcal/mol): -1839.2903748821
Atomization enthalpy at 298.15 K (kcal/mol): -1849.958655391
Atomization free energy at 298.15 K (kcal/mol): -1698.4177419271