Molecule SMILES: OCCC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.79382, 0.95192, 0.92418
Dipole moment mu (Debye): 1.3148
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1312.5873
Zero-point vibrational energy (Hartree): 0.158466
Internal energy at 0 K (Hartree): -385.769556
Internal energy at 298.15 K (Hartree): -385.761433
Enthalpy at 298.15 K (Hartree): -385.760489
Free energy at 298.15 K (Hartree): -385.802712
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1837.3909051391
Atomization energy at 298.15 K (kcal/mol): -1849.18117174
Atomization enthalpy at 298.15 K (kcal/mol): -1859.850079758
Atomization free energy at 298.15 K (kcal/mol): -1708.941695366