Molecule SMILES: CC1=CCOC1CCO
Rotational constants A, B, C (GHz): 2.73848, 0.98087, 0.77001
Dipole moment mu (Debye): 2.502
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1510.3369
Zero-point vibrational energy (Hartree): 0.181388
Internal energy at 0 K (Hartree): -424.231509
Internal energy at 298.15 K (Hartree): -424.221626
Enthalpy at 298.15 K (Hartree): -424.220682
Free energy at 298.15 K (Hartree): -424.26694
Heat capacity at 298.15 K (cal/mol K): 35.554
Atomization energy at 0 K (kcal/mol): -1990.2520975391
Atomization energy at 298.15 K (kcal/mol): -2002.7144262791
Atomization enthalpy at 298.15 K (kcal/mol): -2014.5693263071
Atomization free energy at 298.15 K (kcal/mol): -1849.603485297