Molecule SMILES: Cc1ccc(n1C=O)N
Rotational constants A, B, C (GHz): 2.37137, 1.75799, 1.01777
Dipole moment mu (Debye): 1.6432
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.1789
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1512
Electronic spatial extent r2 (Bohr^2): 1130.0923
Zero-point vibrational energy (Hartree): 0.136805
Internal energy at 0 K (Hartree): -418.069321
Internal energy at 298.15 K (Hartree): -418.06086
Enthalpy at 298.15 K (Hartree): -418.059916
Free energy at 298.15 K (Hartree): -418.101984
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1728.287797836
Atomization energy at 298.15 K (kcal/mol): -1738.087605889
Atomization enthalpy at 298.15 K (kcal/mol): -1747.570521897
Atomization free energy at 298.15 K (kcal/mol): -1612.2839740601