Molecule SMILES: Cn1ccc(=O)c(c1)N
Rotational constants A, B, C (GHz): 3.19687, 1.36631, 0.9639
Dipole moment mu (Debye): 6.0408
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1185.6454
Zero-point vibrational energy (Hartree): 0.138021
Internal energy at 0 K (Hartree): -418.067074
Internal energy at 298.15 K (Hartree): -418.058727
Enthalpy at 298.15 K (Hartree): -418.057782
Free energy at 298.15 K (Hartree): -418.100363
Heat capacity at 298.15 K (cal/mol K): 31.574
Atomization energy at 0 K (kcal/mol): -1726.877785113
Atomization energy at 298.15 K (kcal/mol): -1736.749129192
Atomization enthalpy at 298.15 K (kcal/mol): -1746.231417691
Atomization free energy at 298.15 K (kcal/mol): -1611.266781971