Molecule SMILES: OC1C2C3C4CC4N2C13
Rotational constants A, B, C (GHz): 4.72549, 1.37206, 1.30798
Dipole moment mu (Debye): 1.3073
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 998.4047
Zero-point vibrational energy (Hartree): 0.149667
Internal energy at 0 K (Hartree): -401.851251
Internal energy at 298.15 K (Hartree): -401.844625
Enthalpy at 298.15 K (Hartree): -401.843681
Free energy at 298.15 K (Hartree): -401.881823
Heat capacity at 298.15 K (cal/mol K): 28.1
Atomization energy at 0 K (kcal/mol): -1740.0510815501
Atomization energy at 298.15 K (kcal/mol): -1751.8915488711
Atomization enthalpy at 298.15 K (kcal/mol): -1761.967460884
Atomization free energy at 298.15 K (kcal/mol): -1616.357762488