Molecule SMILES: CCCCOCCCC
Rotational constants A, B, C (GHz): 9.09889, 0.37478, 0.36649
Dipole moment mu (Debye): 0.8884
Isotropic polarizability alpha (Bohr^3): 95.57
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 3115.6818
Zero-point vibrational energy (Hartree): 0.249818
Internal energy at 0 K (Hartree): -390.701215
Internal energy at 298.15 K (Hartree): -390.688975
Enthalpy at 298.15 K (Hartree): -390.68803
Free energy at 298.15 K (Hartree): -390.740388
Heat capacity at 298.15 K (cal/mol K): 42.333
Atomization energy at 0 K (kcal/mol): -2420.644832914
Atomization energy at 298.15 K (kcal/mol): -2436.9600669141
Atomization enthalpy at 298.15 K (kcal/mol): -2452.372315463
Atomization free energy at 298.15 K (kcal/mol): -2242.487497706