Molecule SMILES: OC1CCCC2OC12
Rotational constants A, B, C (GHz): 3.14451, 2.11794, 1.46342
Dipole moment mu (Debye): 1.9858
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 880.1212
Zero-point vibrational energy (Hartree): 0.155728
Internal energy at 0 K (Hartree): -384.938448
Internal energy at 298.15 K (Hartree): -384.931309
Enthalpy at 298.15 K (Hartree): -384.930365
Free energy at 298.15 K (Hartree): -384.969619
Heat capacity at 298.15 K (cal/mol K): 28.115
Atomization energy at 0 K (kcal/mol): -1710.5443533521
Atomization energy at 298.15 K (kcal/mol): -1722.0622810471
Atomization enthalpy at 298.15 K (kcal/mol): -1732.138820569
Atomization free energy at 298.15 K (kcal/mol): -1589.720632947