Molecule SMILES: Cn1c(=O)ccc(n1)N
Rotational constants A, B, C (GHz): 3.17645, 1.44202, 0.99922
Dipole moment mu (Debye): 4.1418
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1134.0292
Zero-point vibrational energy (Hartree): 0.125799
Internal energy at 0 K (Hartree): -434.110688
Internal energy at 298.15 K (Hartree): -434.102458
Enthalpy at 298.15 K (Hartree): -434.101514
Free energy at 298.15 K (Hartree): -434.143611
Heat capacity at 298.15 K (cal/mol K): 30.735
Atomization energy at 0 K (kcal/mol): -1605.641791295
Atomization energy at 298.15 K (kcal/mol): -1614.697373674
Atomization enthalpy at 298.15 K (kcal/mol): -1623.587293677
Atomization free energy at 298.15 K (kcal/mol): -1496.178493826