Molecule SMILES: Cn1ncc(n1)N2CC2
Rotational constants A, B, C (GHz): 4.56666, 1.10024, 0.93352
Dipole moment mu (Debye): 1.4562
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1253.4536
Zero-point vibrational energy (Hartree): 0.137675
Internal energy at 0 K (Hartree): -414.161046
Internal energy at 298.15 K (Hartree): -414.152823
Enthalpy at 298.15 K (Hartree): -414.151878
Free energy at 298.15 K (Hartree): -414.195369
Heat capacity at 298.15 K (cal/mol K): 29.147
Atomization energy at 0 K (kcal/mol): -1624.970951022
Atomization energy at 298.15 K (kcal/mol): -1634.919478708
Atomization enthalpy at 298.15 K (kcal/mol): -1644.401767207
Atomization free energy at 298.15 K (kcal/mol): -1509.64860202