Molecule SMILES: CC(=O)C12CC1(O)CO2
Rotational constants A, B, C (GHz): 2.53408, 1.4884, 1.1923
Dipole moment mu (Debye): 1.9432
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1084.9397
Zero-point vibrational energy (Hartree): 0.132693
Internal energy at 0 K (Hartree): -458.93542
Internal energy at 298.15 K (Hartree): -458.92632
Enthalpy at 298.15 K (Hartree): -458.925375
Free energy at 298.15 K (Hartree): -458.96955
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -1668.4629723031
Atomization energy at 298.15 K (kcal/mol): -1677.8618021051
Atomization enthalpy at 298.15 K (kcal/mol): -1687.344090604
Atomization free energy at 298.15 K (kcal/mol): -1553.4838707241