Molecule SMILES: CC1N2C3C4OCC13C24
Rotational constants A, B, C (GHz): 3.81517, 1.60165, 1.38169
Dipole moment mu (Debye): 1.7772
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 964.7366
Zero-point vibrational energy (Hartree): 0.148909
Internal energy at 0 K (Hartree): -401.823501
Internal energy at 298.15 K (Hartree): -401.81677
Enthalpy at 298.15 K (Hartree): -401.815826
Free energy at 298.15 K (Hartree): -401.854253
Heat capacity at 298.15 K (cal/mol K): 27.866
Atomization energy at 0 K (kcal/mol): -1722.6377068
Atomization energy at 298.15 K (kcal/mol): -1734.4122856761
Atomization enthalpy at 298.15 K (kcal/mol): -1744.488197689
Atomization free energy at 298.15 K (kcal/mol): -1599.0573393581