Molecule SMILES: C1CC2COCCCC12
Rotational constants A, B, C (GHz): 2.74226, 1.43135, 1.04082
Dipole moment mu (Debye): 1.209
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1217.587
Zero-point vibrational energy (Hartree): 0.209044
Internal energy at 0 K (Hartree): -388.288408
Internal energy at 298.15 K (Hartree): -388.280236
Enthalpy at 298.15 K (Hartree): -388.279292
Free energy at 298.15 K (Hartree): -388.321679
Heat capacity at 298.15 K (cal/mol K): 32.559
Atomization energy at 0 K (kcal/mol): -2162.2899649791
Atomization energy at 298.15 K (kcal/mol): -2177.6036946151
Atomization enthalpy at 298.15 K (kcal/mol): -2190.644586653
Atomization free energy at 298.15 K (kcal/mol): -2007.1709951971