Molecule SMILES: CCc1ccnn1C
Rotational constants A, B, C (GHz): 3.30256, 1.83959, 1.30391
Dipole moment mu (Debye): 2.5994
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 975.4845
Zero-point vibrational energy (Hartree): 0.155117
Internal energy at 0 K (Hartree): -344.015658
Internal energy at 298.15 K (Hartree): -344.007399
Enthalpy at 298.15 K (Hartree): -344.006455
Free energy at 298.15 K (Hartree): -344.049083
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1734.795066166
Atomization energy at 298.15 K (kcal/mol): -1745.6101837811
Atomization enthalpy at 298.15 K (kcal/mol): -1755.686723303
Atomization free energy at 298.15 K (kcal/mol): -1615.2815845531