Molecule SMILES: Cc1ccn(c1)C(=O)N
Rotational constants A, B, C (GHz): 4.16851, 1.0804, 0.86746
Dipole moment mu (Debye): 3.0187
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1305.5005
Zero-point vibrational energy (Hartree): 0.137083
Internal energy at 0 K (Hartree): -418.088835
Internal energy at 298.15 K (Hartree): -418.080275
Enthalpy at 298.15 K (Hartree): -418.079331
Free energy at 298.15 K (Hartree): -418.122242
Heat capacity at 298.15 K (cal/mol K): 32.033
Atomization energy at 0 K (kcal/mol): -1740.5330084621
Atomization energy at 298.15 K (kcal/mol): -1750.270693124
Atomization enthalpy at 298.15 K (kcal/mol): -1759.753609132
Atomization free energy at 298.15 K (kcal/mol): -1624.9960513821