Molecule SMILES: OCCC1CC11COC1
Rotational constants A, B, C (GHz): 4.27092, 0.72841, 0.68165
Dipole moment mu (Debye): 3.0087
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1678.6199
Zero-point vibrational energy (Hartree): 0.181525
Internal energy at 0 K (Hartree): -424.178595
Internal energy at 298.15 K (Hartree): -424.169001
Enthalpy at 298.15 K (Hartree): -424.168057
Free energy at 298.15 K (Hartree): -424.213901
Heat capacity at 298.15 K (cal/mol K): 34.685
Atomization energy at 0 K (kcal/mol): -1957.048086313
Atomization energy at 298.15 K (kcal/mol): -1969.691765154
Atomization enthalpy at 298.15 K (kcal/mol): -1981.546665182
Atomization free energy at 298.15 K (kcal/mol): -1816.3210354461