Molecule SMILES: Cn1ccc(c1)C(=O)N
Rotational constants A, B, C (GHz): 4.19316, 1.04133, 0.84007
Dipole moment mu (Debye): 4.1075
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1334.3007
Zero-point vibrational energy (Hartree): 0.137263
Internal energy at 0 K (Hartree): -418.08206
Internal energy at 298.15 K (Hartree): -418.073266
Enthalpy at 298.15 K (Hartree): -418.072322
Free energy at 298.15 K (Hartree): -418.116189
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1736.2816349871
Atomization energy at 298.15 K (kcal/mol): -1745.8724825431
Atomization enthalpy at 298.15 K (kcal/mol): -1755.355398551
Atomization free energy at 298.15 K (kcal/mol): -1621.1977394051