Molecule SMILES: CCc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.22304, 1.80521, 1.25783
Dipole moment mu (Debye): 4.2201
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 967.4921
Zero-point vibrational energy (Hartree): 0.132262
Internal energy at 0 K (Hartree): -376.107392
Internal energy at 298.15 K (Hartree): -376.099362
Enthalpy at 298.15 K (Hartree): -376.098417
Free energy at 298.15 K (Hartree): -376.140466
Heat capacity at 298.15 K (cal/mol K): 28.784
Atomization energy at 0 K (kcal/mol): -1495.150634084
Atomization energy at 298.15 K (kcal/mol): -1504.331090754
Atomization enthalpy at 298.15 K (kcal/mol): -1513.221010757
Atomization free energy at 298.15 K (kcal/mol): -1388.1716447461