Molecule SMILES: CCc1c(nnn1C)N
Rotational constants A, B, C (GHz): 1.9559, 1.76504, 1.00028
Dipole moment mu (Debye): 4.1764
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1212.8589
Zero-point vibrational energy (Hartree): 0.159993
Internal energy at 0 K (Hartree): -415.396663
Internal energy at 298.15 K (Hartree): -415.387075
Enthalpy at 298.15 K (Hartree): -415.386131
Free energy at 298.15 K (Hartree): -415.431383
Heat capacity at 298.15 K (cal/mol K): 34.188
Atomization energy at 0 K (kcal/mol): -1772.480119161
Atomization energy at 298.15 K (kcal/mol): -1783.34920255
Atomization enthalpy at 298.15 K (kcal/mol): -1794.018110568
Atomization free energy at 298.15 K (kcal/mol): -1644.03592946