Molecule SMILES: OCC1(O)CCC(O)C1
Rotational constants A, B, C (GHz): 2.59452, 1.21622, 1.11963
Dipole moment mu (Debye): 1.6022
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1205.4037
Zero-point vibrational energy (Hartree): 0.182241
Internal energy at 0 K (Hartree): -461.370336
Internal energy at 298.15 K (Hartree): -461.360852
Enthalpy at 298.15 K (Hartree): -461.359908
Free energy at 298.15 K (Hartree): -461.404713
Heat capacity at 298.15 K (cal/mol K): 36.454
Atomization energy at 0 K (kcal/mol): -1940.6914367191
Atomization energy at 298.15 K (kcal/mol): -1953.403514041
Atomization enthalpy at 298.15 K (kcal/mol): -1965.258414069
Atomization free energy at 298.15 K (kcal/mol): -1799.1254063191