Molecule SMILES: Cc1cncn1C
Rotational constants A, B, C (GHz): 3.9276, 3.21907, 1.80917
Dipole moment mu (Debye): 4.0475
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 697.1187
Zero-point vibrational energy (Hartree): 0.126618
Internal energy at 0 K (Hartree): -304.742823
Internal energy at 298.15 K (Hartree): -304.735902
Enthalpy at 298.15 K (Hartree): -304.734958
Free energy at 298.15 K (Hartree): -304.77362
Heat capacity at 298.15 K (cal/mol K): 24.648
Atomization energy at 0 K (kcal/mol): -1467.779319013
Atomization energy at 298.15 K (kcal/mol): -1476.767757929
Atomization enthalpy at 298.15 K (kcal/mol): -1485.065936945
Atomization free energy at 298.15 K (kcal/mol): -1369.114823925