Molecule SMILES: Cn1cnc(n1)N
Rotational constants A, B, C (GHz): 7.26739, 2.20846, 1.71487
Dipole moment mu (Debye): 2.2355
Isotropic polarizability alpha (Bohr^3): 56.3
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 703.3451
Zero-point vibrational energy (Hartree): 0.104548
Internal energy at 0 K (Hartree): -336.845442
Internal energy at 298.15 K (Hartree): -336.838983
Enthalpy at 298.15 K (Hartree): -336.838039
Free energy at 298.15 K (Hartree): -336.875644
Heat capacity at 298.15 K (cal/mol K): 23.247
Atomization energy at 0 K (kcal/mol): -1234.965322396
Atomization energy at 298.15 K (kcal/mol): -1242.465309964
Atomization enthalpy at 298.15 K (kcal/mol): -1249.57749697
Atomization free energy at 298.15 K (kcal/mol): -1148.682207387