Molecule SMILES: Cn1ccc(c1C=O)N
Rotational constants A, B, C (GHz): 2.36474, 1.71402, 1.00088
Dipole moment mu (Debye): 3.9212
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1142.2481
Zero-point vibrational energy (Hartree): 0.137062
Internal energy at 0 K (Hartree): -418.063177
Internal energy at 298.15 K (Hartree): -418.054601
Enthalpy at 298.15 K (Hartree): -418.053657
Free energy at 298.15 K (Hartree): -418.096165
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1724.43238254
Atomization energy at 298.15 K (kcal/mol): -1734.160027058
Atomization enthalpy at 298.15 K (kcal/mol): -1743.642943066
Atomization free energy at 298.15 K (kcal/mol): -1608.632499189