Molecule SMILES: CCn1nccn1
Rotational constants A, B, C (GHz): 6.89105, 2.07477, 1.81204
Dipole moment mu (Debye): 0.6337
Isotropic polarizability alpha (Bohr^3): 59.12
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 717.6135
Zero-point vibrational energy (Hartree): 0.115917
Internal energy at 0 K (Hartree): -320.768781
Internal energy at 298.15 K (Hartree): -320.762423
Enthalpy at 298.15 K (Hartree): -320.761479
Free energy at 298.15 K (Hartree): -320.799831
Heat capacity at 298.15 K (cal/mol K): 22.306
Atomization energy at 0 K (kcal/mol): -1335.464026291
Atomization energy at 298.15 K (kcal/mol): -1343.916572521
Atomization enthalpy at 298.15 K (kcal/mol): -1351.621755532
Atomization free energy at 298.15 K (kcal/mol): -1243.335664947