Molecule SMILES: CNc1ncc(cn1)N
Rotational constants A, B, C (GHz): 5.04346, 1.03591, 0.86614
Dipole moment mu (Debye): 1.3268
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1314.8718
Zero-point vibrational energy (Hartree): 0.138201
Internal energy at 0 K (Hartree): -414.246086
Internal energy at 298.15 K (Hartree): -414.23738
Enthalpy at 298.15 K (Hartree): -414.236436
Free energy at 298.15 K (Hartree): -414.279566
Heat capacity at 298.15 K (cal/mol K): 31.824
Atomization energy at 0 K (kcal/mol): -1678.334316382
Atomization energy at 298.15 K (kcal/mol): -1687.979757221
Atomization enthalpy at 298.15 K (kcal/mol): -1697.462673229
Atomization free energy at 298.15 K (kcal/mol): -1562.482977293