Molecule SMILES: C1NC2=NC3C4NC13C24
Rotational constants A, B, C (GHz): 3.02642, 1.74804, 1.17796
Dipole moment mu (Debye): 3.2253
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1001.911
Zero-point vibrational energy (Hartree): 0.127436
Internal energy at 0 K (Hartree): -396.938755
Internal energy at 298.15 K (Hartree): -396.931833
Enthalpy at 298.15 K (Hartree): -396.930889
Free energy at 298.15 K (Hartree): -396.97013
Heat capacity at 298.15 K (cal/mol K): 27.374
Atomization energy at 0 K (kcal/mol): -1634.428139161
Atomization energy at 298.15 K (kcal/mol): -1644.305130821
Atomization enthalpy at 298.15 K (kcal/mol): -1653.195050824
Atomization free energy at 298.15 K (kcal/mol): -1524.249481432