Molecule SMILES: C1C2CN3N=CN=C3N12
Rotational constants A, B, C (GHz): 4.05533, 1.74013, 1.33561
Dipole moment mu (Debye): 4.147
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 905.9311
Zero-point vibrational energy (Hartree): 0.117574
Internal energy at 0 K (Hartree): -412.981315
Internal energy at 298.15 K (Hartree): -412.975272
Enthalpy at 298.15 K (Hartree): -412.974328
Free energy at 298.15 K (Hartree): -413.011745
Heat capacity at 298.15 K (cal/mol K): 23.873
Atomization energy at 0 K (kcal/mol): -1512.530750857
Atomization energy at 298.15 K (kcal/mol): -1522.070142675
Atomization enthalpy at 298.15 K (kcal/mol): -1530.367066673
Atomization free energy at 298.15 K (kcal/mol): -1408.1364710901