Molecule SMILES: Cc1ccn[nH]1
Rotational constants A, B, C (GHz): 9.07138, 3.47643, 2.55327
Dipole moment mu (Debye): 2.6766
Isotropic polarizability alpha (Bohr^3): 51.32
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 501.8132
Zero-point vibrational energy (Hartree): 0.09876
Internal energy at 0 K (Hartree): -265.44066
Internal energy at 298.15 K (Hartree): -265.435164
Enthalpy at 298.15 K (Hartree): -265.43422
Free energy at 298.15 K (Hartree): -265.469825
Heat capacity at 298.15 K (cal/mol K): 19.333
Atomization energy at 0 K (kcal/mol): -1182.359987908
Atomization energy at 298.15 K (kcal/mol): -1189.576341408
Atomization enthalpy at 298.15 K (kcal/mol): -1196.096159918
Atomization free energy at 298.15 K (kcal/mol): -1105.169478309