Molecule SMILES: O=CCOC1CCCO1
Rotational constants A, B, C (GHz): 4.61322, 0.76082, 0.72459
Dipole moment mu (Debye): 3.5117
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1578.7529
Zero-point vibrational energy (Hartree): 0.158238
Internal energy at 0 K (Hartree): -460.173342
Internal energy at 298.15 K (Hartree): -460.164165
Enthalpy at 298.15 K (Hartree): -460.163221
Free energy at 298.15 K (Hartree): -460.209345
Heat capacity at 298.15 K (cal/mol K): 31.83
Atomization energy at 0 K (kcal/mol): -1817.4185486871
Atomization energy at 298.15 K (kcal/mol): -1828.546165784
Atomization enthalpy at 298.15 K (kcal/mol): -1839.215073802
Atomization free energy at 298.15 K (kcal/mol): -1690.243809693