Molecule SMILES: Cn1ccc(=O)nc1N
Rotational constants A, B, C (GHz): 3.21089, 1.43796, 1.0011
Dipole moment mu (Debye): 8.1942
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1129.4463
Zero-point vibrational energy (Hartree): 0.126552
Internal energy at 0 K (Hartree): -434.130045
Internal energy at 298.15 K (Hartree): -434.121979
Enthalpy at 298.15 K (Hartree): -434.121035
Free energy at 298.15 K (Hartree): -434.162653
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1617.788483008
Atomization energy at 298.15 K (kcal/mol): -1626.946976863
Atomization enthalpy at 298.15 K (kcal/mol): -1635.836896866
Atomization free energy at 298.15 K (kcal/mol): -1508.127520204