Molecule SMILES: Cn1ccc(=O)nc1
Rotational constants A, B, C (GHz): 5.71464, 1.59351, 1.25595
Dipole moment mu (Debye): 7.8031
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 914.4672
Zero-point vibrational energy (Hartree): 0.109196
Internal energy at 0 K (Hartree): -378.774585
Internal energy at 298.15 K (Hartree): -378.767621
Enthalpy at 298.15 K (Hartree): -378.766676
Free energy at 298.15 K (Hartree): -378.806296
Heat capacity at 298.15 K (cal/mol K): 25.026
Atomization energy at 0 K (kcal/mol): -1447.528976074
Atomization energy at 298.15 K (kcal/mol): -1455.6018793591
Atomization enthalpy at 298.15 K (kcal/mol): -1463.305807352
Atomization free energy at 298.15 K (kcal/mol): -1353.425843907