Molecule SMILES: CC12C=CC34CC(C13)N24
Rotational constants A, B, C (GHz): 3.1224, 2.09037, 1.49349
Dipole moment mu (Debye): 1.5552
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 906.3061
Zero-point vibrational energy (Hartree): 0.148067
Internal energy at 0 K (Hartree): -364.69231
Internal energy at 298.15 K (Hartree): -364.685542
Enthalpy at 298.15 K (Hartree): -364.684598
Free energy at 298.15 K (Hartree): -364.722835
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1776.9900263441
Atomization energy at 298.15 K (kcal/mol): -1788.7420148961
Atomization enthalpy at 298.15 K (kcal/mol): -1798.817926909
Atomization free energy at 298.15 K (kcal/mol): -1653.523238031