Molecule SMILES: CC1(C(=O)CO1)C
Rotational constants A, B, C (GHz): 3.41936, 2.61726, 2.22186
Dipole moment mu (Debye): 1.0703
Isotropic polarizability alpha (Bohr^3): 57.48
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 688.4755
Zero-point vibrational energy (Hartree): 0.122413
Internal energy at 0 K (Hartree): -345.661057
Internal energy at 298.15 K (Hartree): -345.653514
Enthalpy at 298.15 K (Hartree): -345.65257
Free energy at 298.15 K (Hartree): -345.692435
Heat capacity at 298.15 K (cal/mol K): 26.937
Atomization energy at 0 K (kcal/mol): -1440.6696751951
Atomization energy at 298.15 K (kcal/mol): -1449.267803513
Atomization enthalpy at 298.15 K (kcal/mol): -1457.565982529
Atomization free energy at 298.15 K (kcal/mol): -1342.47392933