Molecule SMILES: Cn1cc(ccc1=O)N
Rotational constants A, B, C (GHz): 3.14092, 1.37059, 0.96141
Dipole moment mu (Debye): 4.8152
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1526
Electronic spatial extent r2 (Bohr^2): 1184.4304
Zero-point vibrational energy (Hartree): 0.137528
Internal energy at 0 K (Hartree): -418.072141
Internal energy at 298.15 K (Hartree): -418.063596
Enthalpy at 298.15 K (Hartree): -418.062652
Free energy at 298.15 K (Hartree): -418.105881
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1730.057373216
Atomization energy at 298.15 K (kcal/mol): -1739.8044705131
Atomization enthalpy at 298.15 K (kcal/mol): -1749.287386521
Atomization free energy at 298.15 K (kcal/mol): -1614.729376633