Molecule SMILES: C1OC1C1C2CCOC12
Rotational constants A, B, C (GHz): 2.75964, 1.59605, 1.46071
Dipole moment mu (Debye): 1.6733
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 994.6836
Zero-point vibrational energy (Hartree): 0.160706
Internal energy at 0 K (Hartree): -422.980573
Internal energy at 298.15 K (Hartree): -422.972786
Enthalpy at 298.15 K (Hartree): -422.971842
Free energy at 298.15 K (Hartree): -423.013322
Heat capacity at 298.15 K (cal/mol K): 29.571
Atomization energy at 0 K (kcal/mol): -1833.1301190291
Atomization energy at 298.15 K (kcal/mol): -1845.130601145
Atomization enthalpy at 298.15 K (kcal/mol): -1855.799509163
Atomization free energy at 298.15 K (kcal/mol): -1704.1694894211