Molecule SMILES: CC1(CCO1)C(O)CO
Rotational constants A, B, C (GHz): 2.90105, 1.15183, 0.9885
Dipole moment mu (Debye): 3.1074
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1276.1929
Zero-point vibrational energy (Hartree): 0.181553
Internal energy at 0 K (Hartree): -461.344192
Internal energy at 298.15 K (Hartree): -461.33463
Enthalpy at 298.15 K (Hartree): -461.333686
Free energy at 298.15 K (Hartree): -461.378491
Heat capacity at 298.15 K (cal/mol K): 36.161
Atomization energy at 0 K (kcal/mol): -1924.2858414231
Atomization energy at 298.15 K (kcal/mol): -1936.948973043
Atomization enthalpy at 298.15 K (kcal/mol): -1948.8038730711
Atomization free energy at 298.15 K (kcal/mol): -1782.670865321