Molecule SMILES: OC12CC(=O)C1C1CC21
Rotational constants A, B, C (GHz): 2.41199, 1.839, 1.32716
Dipole moment mu (Debye): 3.4278
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 980.0685
Zero-point vibrational energy (Hartree): 0.134921
Internal energy at 0 K (Hartree): -421.783497
Internal energy at 298.15 K (Hartree): -421.775962
Enthalpy at 298.15 K (Hartree): -421.775018
Free energy at 298.15 K (Hartree): -421.815209
Heat capacity at 298.15 K (cal/mol K): 30.387
Atomization energy at 0 K (kcal/mol): -1709.8057752591
Atomization energy at 298.15 K (kcal/mol): -1720.1872841551
Atomization enthalpy at 298.15 K (kcal/mol): -1729.670200163
Atomization free energy at 298.15 K (kcal/mol): -1593.56538059