Molecule SMILES: OCC1C2OC2C11CC1
Rotational constants A, B, C (GHz): 2.51198, 1.41112, 1.07423
Dipole moment mu (Debye): 1.8654
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1165.3662
Zero-point vibrational energy (Hartree): 0.158364
Internal energy at 0 K (Hartree): -422.958386
Internal energy at 298.15 K (Hartree): -422.94987
Enthalpy at 298.15 K (Hartree): -422.948926
Free energy at 298.15 K (Hartree): -422.99167
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1819.2075768461
Atomization energy at 298.15 K (kcal/mol): -1830.750604901
Atomization enthalpy at 298.15 K (kcal/mol): -1841.419512919
Atomization free energy at 298.15 K (kcal/mol): -1690.5826645531