Molecule SMILES: CC1OCCC1(O)CO
Rotational constants A, B, C (GHz): 2.44063, 1.38407, 1.14994
Dipole moment mu (Debye): 2.2173
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1168.2125
Zero-point vibrational energy (Hartree): 0.181666
Internal energy at 0 K (Hartree): -461.364623
Internal energy at 298.15 K (Hartree): -461.354898
Enthalpy at 298.15 K (Hartree): -461.353954
Free energy at 298.15 K (Hartree): -461.399029
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -1937.1064778021
Atomization energy at 298.15 K (kcal/mol): -1949.6673254551
Atomization enthalpy at 298.15 K (kcal/mol): -1961.522225483
Atomization free energy at 298.15 K (kcal/mol): -1795.558645163