Molecule SMILES: Cc1ccn2c1NCC2
Rotational constants A, B, C (GHz): 3.01617, 1.59908, 1.07483
Dipole moment mu (Debye): 2.6049
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1128.85
Zero-point vibrational energy (Hartree): 0.162532
Internal energy at 0 K (Hartree): -382.106216
Internal energy at 298.15 K (Hartree): -382.098196
Enthalpy at 298.15 K (Hartree): -382.097252
Free energy at 298.15 K (Hartree): -382.13882
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1887.7729752401
Atomization energy at 298.15 K (kcal/mol): -1899.627247759
Atomization enthalpy at 298.15 K (kcal/mol): -1910.296155777
Atomization free energy at 298.15 K (kcal/mol): -1758.6171903331