Molecule SMILES: CC1(O)C(O)CC11CO1
Rotational constants A, B, C (GHz): 2.49517, 1.44061, 1.21695
Dipole moment mu (Debye): 2.4157
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1102.705
Zero-point vibrational energy (Hartree): 0.155974
Internal energy at 0 K (Hartree): -460.121651
Internal energy at 298.15 K (Hartree): -460.112186
Enthalpy at 298.15 K (Hartree): -460.111242
Free energy at 298.15 K (Hartree): -460.155284
Heat capacity at 298.15 K (cal/mol K): 35.896
Atomization energy at 0 K (kcal/mol): -1784.9819809681
Atomization energy at 298.15 K (kcal/mol): -1795.9288754731
Atomization enthalpy at 298.15 K (kcal/mol): -1806.5977834911
Atomization free energy at 298.15 K (kcal/mol): -1656.320045644