Molecule SMILES: CC12C3C4C5C(C13)C2N45
Rotational constants A, B, C (GHz): 3.62462, 1.79135, 1.78262
Dipole moment mu (Debye): 1.922
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 865.4426
Zero-point vibrational energy (Hartree): 0.150184
Internal energy at 0 K (Hartree): -364.744555
Internal energy at 298.15 K (Hartree): -364.738336
Enthalpy at 298.15 K (Hartree): -364.737392
Free energy at 298.15 K (Hartree): -364.774729
Heat capacity at 298.15 K (cal/mol K): 26.682
Atomization energy at 0 K (kcal/mol): -1809.7742340491
Atomization energy at 298.15 K (kcal/mol): -1821.8707250421
Atomization enthalpy at 298.15 K (kcal/mol): -1831.946637055
Atomization free energy at 298.15 K (kcal/mol): -1686.0871900771