Molecule SMILES: CCC1OCOC1CO
Rotational constants A, B, C (GHz): 2.54463, 1.17507, 0.88071
Dipole moment mu (Debye): 1.9487
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1365.4357
Zero-point vibrational energy (Hartree): 0.182571
Internal energy at 0 K (Hartree): -461.362244
Internal energy at 298.15 K (Hartree): -461.35274
Enthalpy at 298.15 K (Hartree): -461.351796
Free energy at 298.15 K (Hartree): -461.396995
Heat capacity at 298.15 K (cal/mol K): 34.623
Atomization energy at 0 K (kcal/mol): -1935.6136338911
Atomization energy at 298.15 K (kcal/mol): -1948.313161033
Atomization enthalpy at 298.15 K (kcal/mol): -1960.168061061
Atomization free energy at 298.15 K (kcal/mol): -1794.282291857