Molecule SMILES: OCC1CC2OCC12O
Rotational constants A, B, C (GHz): 2.5877, 1.25097, 1.10861
Dipole moment mu (Debye): 1.5172
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1176.3794
Zero-point vibrational energy (Hartree): 0.158145
Internal energy at 0 K (Hartree): -460.113058
Internal energy at 298.15 K (Hartree): -460.104176
Enthalpy at 298.15 K (Hartree): -460.103232
Free energy at 298.15 K (Hartree): -460.147007
Heat capacity at 298.15 K (cal/mol K): 33.308
Atomization energy at 0 K (kcal/mol): -1779.5897961311
Atomization energy at 298.15 K (kcal/mol): -1790.9025283831
Atomization enthalpy at 298.15 K (kcal/mol): -1801.571436401
Atomization free energy at 298.15 K (kcal/mol): -1651.126153651