Molecule SMILES: Cn1cc(cn1)C=O
Rotational constants A, B, C (GHz): 7.22081, 1.26352, 1.08269
Dipole moment mu (Debye): 5.129
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1033.7665
Zero-point vibrational energy (Hartree): 0.108261
Internal energy at 0 K (Hartree): -378.7567
Internal energy at 298.15 K (Hartree): -378.749344
Enthalpy at 298.15 K (Hartree): -378.7484
Free energy at 298.15 K (Hartree): -378.78914
Heat capacity at 298.15 K (cal/mol K): 25.399
Atomization energy at 0 K (kcal/mol): -1436.3059776091
Atomization energy at 298.15 K (kcal/mol): -1444.132897366
Atomization enthalpy at 298.15 K (kcal/mol): -1451.837452868
Atomization free energy at 298.15 K (kcal/mol): -1342.660299503