Molecule SMILES: C1N=C2NC3C4NC13C24
Rotational constants A, B, C (GHz): 3.18025, 2.354, 1.74255
Dipole moment mu (Debye): 3.386
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 786.4558
Zero-point vibrational energy (Hartree): 0.127159
Internal energy at 0 K (Hartree): -396.736093
Internal energy at 298.15 K (Hartree): -396.730441
Enthalpy at 298.15 K (Hartree): -396.729497
Free energy at 298.15 K (Hartree): -396.765621
Heat capacity at 298.15 K (cal/mol K): 24.918
Atomization energy at 0 K (kcal/mol): -1507.255910203
Atomization energy at 298.15 K (kcal/mol): -1517.929838293
Atomization enthalpy at 298.15 K (kcal/mol): -1526.819758296
Atomization free energy at 298.15 K (kcal/mol): -1395.918243351