Molecule SMILES: C1NC11C2NC3C2NC13
Rotational constants A, B, C (GHz): 3.12601, 1.8786, 1.52614
Dipole moment mu (Debye): 2.1205
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 902.6829
Zero-point vibrational energy (Hartree): 0.152009
Internal energy at 0 K (Hartree): -398.025057
Internal energy at 298.15 K (Hartree): -398.01874
Enthalpy at 298.15 K (Hartree): -398.017796
Free energy at 298.15 K (Hartree): -398.055467
Heat capacity at 298.15 K (cal/mol K): 26.941
Atomization energy at 0 K (kcal/mol): -1688.240800965
Atomization energy at 298.15 K (kcal/mol): -1700.274541058
Atomization enthalpy at 298.15 K (kcal/mol): -1710.350453071
Atomization free energy at 298.15 K (kcal/mol): -1564.085635279