Molecule SMILES: C1C2COCCCCN12
Rotational constants A, B, C (GHz): 2.27147, 1.71146, 1.16556
Dipole moment mu (Debye): 1.4574
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1127.8719
Zero-point vibrational energy (Hartree): 0.197192
Internal energy at 0 K (Hartree): -404.306611
Internal energy at 298.15 K (Hartree): -404.29853
Enthalpy at 298.15 K (Hartree): -404.297586
Free energy at 298.15 K (Hartree): -404.338944
Heat capacity at 298.15 K (cal/mol K): 32.489
Atomization energy at 0 K (kcal/mol): -2025.108339962
Atomization energy at 298.15 K (kcal/mol): -2039.5899926641
Atomization enthalpy at 298.15 K (kcal/mol): -2052.037888697
Atomization free energy at 298.15 K (kcal/mol): -1875.7781407051