Molecule SMILES: CCn1nc(nn1)N
Rotational constants A, B, C (GHz): 5.29754, 1.41867, 1.20553
Dipole moment mu (Debye): 2.5814
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 997.9353
Zero-point vibrational energy (Hartree): 0.120775
Internal energy at 0 K (Hartree): -392.158144
Internal energy at 298.15 K (Hartree): -392.150561
Enthalpy at 298.15 K (Hartree): -392.149617
Free energy at 298.15 K (Hartree): -392.190501
Heat capacity at 298.15 K (cal/mol K): 27.234
Atomization energy at 0 K (kcal/mol): -1378.393799508
Atomization energy at 298.15 K (kcal/mol): -1386.965572448
Atomization enthalpy at 298.15 K (kcal/mol): -1395.263123955
Atomization free energy at 298.15 K (kcal/mol): -1277.342260184