Molecule SMILES: OC12CC3C4C(C13)N4C2
Rotational constants A, B, C (GHz): 3.1168, 1.91862, 1.64968
Dipole moment mu (Debye): 1.3226
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 871.1696
Zero-point vibrational energy (Hartree): 0.149889
Internal energy at 0 K (Hartree): -401.88981
Internal energy at 298.15 K (Hartree): -401.883286
Enthalpy at 298.15 K (Hartree): -401.882341
Free energy at 298.15 K (Hartree): -401.920184
Heat capacity at 298.15 K (cal/mol K): 27.923
Atomization energy at 0 K (kcal/mol): -1764.2472010811
Atomization energy at 298.15 K (kcal/mol): -1776.15167432
Atomization enthalpy at 298.15 K (kcal/mol): -1786.226958824
Atomization free energy at 298.15 K (kcal/mol): -1640.429635237