Molecule SMILES: C1OC2CCOCCC12
Rotational constants A, B, C (GHz): 2.86473, 1.43152, 1.05136
Dipole moment mu (Debye): 1.6572
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1166.0973
Zero-point vibrational energy (Hartree): 0.185126
Internal energy at 0 K (Hartree): -424.21152
Internal energy at 298.15 K (Hartree): -424.203596
Enthalpy at 298.15 K (Hartree): -424.202652
Free energy at 298.15 K (Hartree): -424.244329
Heat capacity at 298.15 K (cal/mol K): 30.925
Atomization energy at 0 K (kcal/mol): -1977.7088201381
Atomization energy at 298.15 K (kcal/mol): -1991.400439009
Atomization enthalpy at 298.15 K (kcal/mol): -2003.255339037
Atomization free energy at 298.15 K (kcal/mol): -1835.4148792981