Molecule SMILES: Cn1cc([nH]c1=O)C=O
Rotational constants A, B, C (GHz): 3.87121, 1.12603, 0.87716
Dipole moment mu (Debye): 4.4554
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1243.9473
Zero-point vibrational energy (Hartree): 0.113262
Internal energy at 0 K (Hartree): -454.024052
Internal energy at 298.15 K (Hartree): -454.015744
Enthalpy at 298.15 K (Hartree): -454.0148
Free energy at 298.15 K (Hartree): -454.057388
Heat capacity at 298.15 K (cal/mol K): 29.615
Atomization energy at 0 K (kcal/mol): -1563.547860066
Atomization energy at 298.15 K (kcal/mol): -1571.665943999
Atomization enthalpy at 298.15 K (kcal/mol): -1579.962867997
Atomization free energy at 298.15 K (kcal/mol): -1461.081287947