Molecule SMILES: Cn1cccc1C(=O)N
Rotational constants A, B, C (GHz): 2.76014, 1.55851, 1.00653
Dipole moment mu (Debye): 1.9352
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1136.4475
Zero-point vibrational energy (Hartree): 0.137691
Internal energy at 0 K (Hartree): -418.08398
Internal energy at 298.15 K (Hartree): -418.075441
Enthalpy at 298.15 K (Hartree): -418.074497
Free energy at 298.15 K (Hartree): -418.117353
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1737.4864522671
Atomization energy at 298.15 K (kcal/mol): -1747.2373146181
Atomization enthalpy at 298.15 K (kcal/mol): -1756.720230626
Atomization free energy at 298.15 K (kcal/mol): -1621.928159881