Molecule SMILES: CCc1c(nn(n1)C)N
Rotational constants A, B, C (GHz): 2.70157, 1.26053, 0.9245
Dipole moment mu (Debye): 1.173
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1312.6622
Zero-point vibrational energy (Hartree): 0.160138
Internal energy at 0 K (Hartree): -415.405356
Internal energy at 298.15 K (Hartree): -415.395635
Enthalpy at 298.15 K (Hartree): -415.39469
Free energy at 298.15 K (Hartree): -415.441082
Heat capacity at 298.15 K (cal/mol K): 34.237
Atomization energy at 0 K (kcal/mol): -1777.935054898
Atomization energy at 298.15 K (kcal/mol): -1788.7206795901
Atomization enthalpy at 298.15 K (kcal/mol): -1799.388960099
Atomization free energy at 298.15 K (kcal/mol): -1650.1221392511