Molecule SMILES: CCc1cnc(nn1)N
Rotational constants A, B, C (GHz): 4.64384, 1.02755, 0.90849
Dipole moment mu (Debye): 1.979
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1303.6317
Zero-point vibrational energy (Hartree): 0.137218
Internal energy at 0 K (Hartree): -414.220693
Internal energy at 298.15 K (Hartree): -414.212244
Enthalpy at 298.15 K (Hartree): -414.211299
Free energy at 298.15 K (Hartree): -414.254399
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1662.399980345
Atomization energy at 298.15 K (kcal/mol): -1672.206690997
Atomization enthalpy at 298.15 K (kcal/mol): -1681.688979496
Atomization free energy at 298.15 K (kcal/mol): -1546.69045829