Molecule SMILES: CC(O)C1CC(CO)C1
Rotational constants A, B, C (GHz): 3.8654, 0.73794, 0.66309
Dipole moment mu (Debye): 1.82
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1741.7982
Zero-point vibrational energy (Hartree): 0.204026
Internal energy at 0 K (Hartree): -425.412104
Internal energy at 298.15 K (Hartree): -425.401558
Enthalpy at 298.15 K (Hartree): -425.400613
Free energy at 298.15 K (Hartree): -425.448139
Heat capacity at 298.15 K (cal/mol K): 38.764
Atomization energy at 0 K (kcal/mol): -2103.2344654801
Atomization energy at 298.15 K (kcal/mol): -2117.0578612411
Atomization enthalpy at 298.15 K (kcal/mol): -2130.09812577
Atomization free energy at 298.15 K (kcal/mol): -1949.5939069021