Molecule SMILES: OC1C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.27719, 2.50079, 2.12149
Dipole moment mu (Debye): 2.823
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 716.3526
Zero-point vibrational energy (Hartree): 0.132438
Internal energy at 0 K (Hartree): -383.701309
Internal energy at 298.15 K (Hartree): -383.695118
Enthalpy at 298.15 K (Hartree): -383.694174
Free energy at 298.15 K (Hartree): -383.731309
Heat capacity at 298.15 K (cal/mol K): 25.023
Atomization energy at 0 K (kcal/mol): -1562.080116515
Atomization energy at 298.15 K (kcal/mol): -1572.415817254
Atomization enthalpy at 298.15 K (kcal/mol): -1581.306364766
Atomization free energy at 298.15 K (kcal/mol): -1453.8925448431