Molecule SMILES: CCCCCOCCC
Rotational constants A, B, C (GHz): 10.2032, 0.3692, 0.36272
Dipole moment mu (Debye): 0.784
Isotropic polarizability alpha (Bohr^3): 95.57
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 3139.7086
Zero-point vibrational energy (Hartree): 0.249783
Internal energy at 0 K (Hartree): -390.70143
Internal energy at 298.15 K (Hartree): -390.689167
Enthalpy at 298.15 K (Hartree): -390.688223
Free energy at 298.15 K (Hartree): -390.740593
Heat capacity at 298.15 K (cal/mol K): 42.364
Atomization energy at 0 K (kcal/mol): -2420.7797473491
Atomization energy at 298.15 K (kcal/mol): -2437.0805486421
Atomization enthalpy at 298.15 K (kcal/mol): -2452.4934247
Atomization free energy at 298.15 K (kcal/mol): -2242.616137051