Molecule SMILES: CCc1nc(nn1C)C
Rotational constants A, B, C (GHz): 2.77104, 1.24675, 0.93286
Dipole moment mu (Debye): 2.8582
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1328.918
Zero-point vibrational energy (Hartree): 0.171145
Internal energy at 0 K (Hartree): -399.379847
Internal energy at 298.15 K (Hartree): -399.369936
Enthalpy at 298.15 K (Hartree): -399.368992
Free energy at 298.15 K (Hartree): -399.415874
Heat capacity at 298.15 K (cal/mol K): 34.427
Atomization energy at 0 K (kcal/mol): -1910.532099161
Atomization energy at 298.15 K (kcal/mol): -1922.0876773961
Atomization enthalpy at 298.15 K (kcal/mol): -1933.349581419
Atomization free energy at 298.15 K (kcal/mol): -1776.530689756