Molecule SMILES: CCc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.23981, 1.80945, 1.23786
Dipole moment mu (Debye): 4.8899
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 974.2525
Zero-point vibrational energy (Hartree): 0.131982
Internal energy at 0 K (Hartree): -376.105061
Internal energy at 298.15 K (Hartree): -376.096996
Enthalpy at 298.15 K (Hartree): -376.096051
Free energy at 298.15 K (Hartree): -376.138152
Heat capacity at 298.15 K (cal/mol K): 28.967
Atomization energy at 0 K (kcal/mol): -1493.687910605
Atomization energy at 298.15 K (kcal/mol): -1502.84640446
Atomization enthalpy at 298.15 K (kcal/mol): -1511.736324463
Atomization free energy at 298.15 K (kcal/mol): -1386.71958892