Molecule SMILES: CCC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.81841, 1.77344, 1.67248
Dipole moment mu (Debye): 1.7155
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 844.3827
Zero-point vibrational energy (Hartree): 0.141946
Internal energy at 0 K (Hartree): -326.60724
Internal energy at 298.15 K (Hartree): -326.600365
Enthalpy at 298.15 K (Hartree): -326.599421
Free energy at 298.15 K (Hartree): -326.638297
Heat capacity at 298.15 K (cal/mol K): 26.749
Atomization energy at 0 K (kcal/mol): -1627.455886662
Atomization energy at 298.15 K (kcal/mol): -1638.2515514981
Atomization enthalpy at 298.15 K (kcal/mol): -1647.735095015
Atomization free energy at 298.15 K (kcal/mol): -1513.4500515421