Molecule SMILES: Cc1ccnn1C
Rotational constants A, B, C (GHz): 3.91657, 3.29111, 1.82934
Dipole moment mu (Debye): 2.6165
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 692.9022
Zero-point vibrational energy (Hartree): 0.126405
Internal energy at 0 K (Hartree): -304.728655
Internal energy at 298.15 K (Hartree): -304.721661
Enthalpy at 298.15 K (Hartree): -304.720717
Free energy at 298.15 K (Hartree): -304.759781
Heat capacity at 298.15 K (cal/mol K): 24.677
Atomization energy at 0 K (kcal/mol): -1458.888771501
Atomization energy at 298.15 K (kcal/mol): -1467.83140226
Atomization enthalpy at 298.15 K (kcal/mol): -1476.129581276
Atomization free energy at 298.15 K (kcal/mol): -1360.430726874