Molecule SMILES: CC12C3C1C1C4C(C31)N24
Rotational constants A, B, C (GHz): 3.29973, 2.08257, 1.78442
Dipole moment mu (Debye): 1.4368
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 840.6321
Zero-point vibrational energy (Hartree): 0.149852
Internal energy at 0 K (Hartree): -364.743319
Internal energy at 298.15 K (Hartree): -364.737162
Enthalpy at 298.15 K (Hartree): -364.736217
Free energy at 298.15 K (Hartree): -364.773384
Heat capacity at 298.15 K (cal/mol K): 26.678
Atomization energy at 0 K (kcal/mol): -1808.998632925
Atomization energy at 298.15 K (kcal/mol): -1821.1340294761
Atomization enthalpy at 298.15 K (kcal/mol): -1831.20931398
Atomization free energy at 298.15 K (kcal/mol): -1685.2431904721