Molecule SMILES: C1NC11C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.39631, 1.55048, 1.51764
Dipole moment mu (Debye): 2.7603
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 909.3901
Zero-point vibrational energy (Hartree): 0.138477
Internal energy at 0 K (Hartree): -380.737003
Internal energy at 298.15 K (Hartree): -380.730865
Enthalpy at 298.15 K (Hartree): -380.729921
Free energy at 298.15 K (Hartree): -380.767277
Heat capacity at 298.15 K (cal/mol K): 25.972
Atomization energy at 0 K (kcal/mol): -1656.431114737
Atomization energy at 298.15 K (kcal/mol): -1667.6892537061
Atomization enthalpy at 298.15 K (kcal/mol): -1677.172169714
Atomization free energy at 298.15 K (kcal/mol): -1539.184195632