Molecule SMILES: CC(C(O)CO)C1CO1
Rotational constants A, B, C (GHz): 2.88175, 1.00819, 0.79144
Dipole moment mu (Debye): 4.0257
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1452.632
Zero-point vibrational energy (Hartree): 0.180906
Internal energy at 0 K (Hartree): -461.334737
Internal energy at 298.15 K (Hartree): -461.324744
Enthalpy at 298.15 K (Hartree): -461.3238
Free energy at 298.15 K (Hartree): -461.369817
Heat capacity at 298.15 K (cal/mol K): 36.983
Atomization energy at 0 K (kcal/mol): -1918.3527438281
Atomization energy at 298.15 K (kcal/mol): -1930.7454190691
Atomization enthalpy at 298.15 K (kcal/mol): -1942.6003190971
Atomization free energy at 298.15 K (kcal/mol): -1777.2278522551