Molecule SMILES: OCC1CCC2OC2C1
Rotational constants A, B, C (GHz): 3.47636, 1.07259, 0.90437
Dipole moment mu (Debye): 1.7923
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1317.1692
Zero-point vibrational energy (Hartree): 0.184042
Internal energy at 0 K (Hartree): -424.222668
Internal energy at 298.15 K (Hartree): -424.214109
Enthalpy at 298.15 K (Hartree): -424.213164
Free energy at 298.15 K (Hartree): -424.255891
Heat capacity at 298.15 K (cal/mol K): 33.056
Atomization energy at 0 K (kcal/mol): -1984.7042904701
Atomization energy at 298.15 K (kcal/mol): -1997.997441126
Atomization enthalpy at 298.15 K (kcal/mol): -2009.851713645
Atomization free energy at 298.15 K (kcal/mol): -1842.6701383561