Molecule SMILES: CCn1cc(nn1)N
Rotational constants A, B, C (GHz): 5.59032, 1.31015, 1.15318
Dipole moment mu (Debye): 4.1532
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1051.4418
Zero-point vibrational energy (Hartree): 0.132117
Internal energy at 0 K (Hartree): -376.104778
Internal energy at 298.15 K (Hartree): -376.096919
Enthalpy at 298.15 K (Hartree): -376.095974
Free energy at 298.15 K (Hartree): -376.13749
Heat capacity at 298.15 K (cal/mol K): 28.454
Atomization energy at 0 K (kcal/mol): -1493.510325558
Atomization energy at 298.15 K (kcal/mol): -1502.798086267
Atomization enthalpy at 298.15 K (kcal/mol): -1511.68800627
Atomization free energy at 298.15 K (kcal/mol): -1386.304177962