Molecule SMILES: OC1CC2COCCC12
Rotational constants A, B, C (GHz): 2.30561, 1.76539, 1.51126
Dipole moment mu (Debye): 2.5185
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1008.112
Zero-point vibrational energy (Hartree): 0.185893
Internal energy at 0 K (Hartree): -424.217867
Internal energy at 298.15 K (Hartree): -424.210109
Enthalpy at 298.15 K (Hartree): -424.209165
Free energy at 298.15 K (Hartree): -424.250272
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1981.6916197611
Atomization energy at 298.15 K (kcal/mol): -1995.487405126
Atomization enthalpy at 298.15 K (kcal/mol): -2007.342305154
Atomization free energy at 298.15 K (kcal/mol): -1839.1441652851