Molecule SMILES: CCc1cncnc1C
Rotational constants A, B, C (GHz): 2.58701, 1.46254, 1.01585
Dipole moment mu (Debye): 2.8927
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1204.5688
Zero-point vibrational energy (Hartree): 0.160575
Internal energy at 0 K (Hartree): -382.140889
Internal energy at 298.15 K (Hartree): -382.132175
Enthalpy at 298.15 K (Hartree): -382.131231
Free energy at 298.15 K (Hartree): -382.174617
Heat capacity at 298.15 K (cal/mol K): 31.957
Atomization energy at 0 K (kcal/mol): -1909.530594797
Atomization energy at 298.15 K (kcal/mol): -1920.9493760701
Atomization enthalpy at 298.15 K (kcal/mol): -1931.618284088
Atomization free energy at 298.15 K (kcal/mol): -1781.0801300061