Molecule SMILES: CCc1cc(nn1C)C
Rotational constants A, B, C (GHz): 2.93342, 1.16679, 0.90309
Dipole moment mu (Debye): 2.2896
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1376.9927
Zero-point vibrational energy (Hartree): 0.182413
Internal energy at 0 K (Hartree): -383.312232
Internal energy at 298.15 K (Hartree): -383.302166
Enthalpy at 298.15 K (Hartree): -383.301222
Free energy at 298.15 K (Hartree): -383.348112
Heat capacity at 298.15 K (cal/mol K): 35.627
Atomization energy at 0 K (kcal/mol): -2016.7072494701
Atomization energy at 298.15 K (kcal/mol): -2029.0547440631
Atomization enthalpy at 298.15 K (kcal/mol): -2040.909644091
Atomization free energy at 298.15 K (kcal/mol): -1876.2362222751