Molecule SMILES: OCC1C2C3C2C2C3N12
Rotational constants A, B, C (GHz): 3.86951, 1.44048, 1.28645
Dipole moment mu (Debye): 2.9017
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1004.859
Zero-point vibrational energy (Hartree): 0.149867
Internal energy at 0 K (Hartree): -401.882523
Internal energy at 298.15 K (Hartree): -401.875703
Enthalpy at 298.15 K (Hartree): -401.874759
Free energy at 298.15 K (Hartree): -401.913737
Heat capacity at 298.15 K (cal/mol K): 28.043
Atomization energy at 0 K (kcal/mol): -1759.6745429981
Atomization energy at 298.15 K (kcal/mol): -1771.3932735731
Atomization enthalpy at 298.15 K (kcal/mol): -1781.469185586
Atomization free energy at 298.15 K (kcal/mol): -1636.3840847141