Molecule SMILES: CCn1cncn1
Rotational constants A, B, C (GHz): 7.15367, 2.02548, 1.74801
Dipole moment mu (Debye): 3.2434
Isotropic polarizability alpha (Bohr^3): 58.28
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 727.0316
Zero-point vibrational energy (Hartree): 0.11617
Internal energy at 0 K (Hartree): -320.786981
Internal energy at 298.15 K (Hartree): -320.780664
Enthalpy at 298.15 K (Hartree): -320.77972
Free energy at 298.15 K (Hartree): -320.817692
Heat capacity at 298.15 K (cal/mol K): 22.234
Atomization energy at 0 K (kcal/mol): -1346.884690091
Atomization energy at 298.15 K (kcal/mol): -1355.36296419
Atomization enthalpy at 298.15 K (kcal/mol): -1363.068147201
Atomization free energy at 298.15 K (kcal/mol): -1254.543603196