Molecule SMILES: Cn1ccc(=O)nn1
Rotational constants A, B, C (GHz): 5.71281, 1.64496, 1.28764
Dipole moment mu (Debye): 7.214
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 884.5875
Zero-point vibrational energy (Hartree): 0.095927
Internal energy at 0 K (Hartree): -394.770412
Internal energy at 298.15 K (Hartree): -394.763469
Enthalpy at 298.15 K (Hartree): -394.762525
Free energy at 298.15 K (Hartree): -394.802076
Heat capacity at 298.15 K (cal/mol K): 24.756
Atomization energy at 0 K (kcal/mol): -1296.3062096731
Atomization energy at 298.15 K (kcal/mol): -1303.503110394
Atomization enthalpy at 298.15 K (kcal/mol): -1310.614669891
Atomization free energy at 298.15 K (kcal/mol): -1208.55095855