Molecule SMILES: C1C2C3N4C=NC13C24
Rotational constants A, B, C (GHz): 4.96878, 2.73028, 2.22618
Dipole moment mu (Debye): 1.7045
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 629.2788
Zero-point vibrational energy (Hartree): 0.109146
Internal energy at 0 K (Hartree): -341.438739
Internal energy at 298.15 K (Hartree): -341.433758
Enthalpy at 298.15 K (Hartree): -341.432814
Free energy at 298.15 K (Hartree): -341.467377
Heat capacity at 298.15 K (cal/mol K): 21.306
Atomization energy at 0 K (kcal/mol): -1373.458441223
Atomization energy at 298.15 K (kcal/mol): -1382.7763223641
Atomization enthalpy at 298.15 K (kcal/mol): -1390.480877866
Atomization free energy at 298.15 K (kcal/mol): -1277.682997571