Molecule SMILES: Cn1ccc(=O)[nH]c1=O
Rotational constants A, B, C (GHz): 3.26063, 1.43003, 1.00037
Dipole moment mu (Debye): 4.4076
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1111.3964
Zero-point vibrational energy (Hartree): 0.114761
Internal energy at 0 K (Hartree): -454.047693
Internal energy at 298.15 K (Hartree): -454.039805
Enthalpy at 298.15 K (Hartree): -454.038861
Free energy at 298.15 K (Hartree): -454.080921
Heat capacity at 298.15 K (cal/mol K): 28.631
Atomization energy at 0 K (kcal/mol): -1578.382800335
Atomization energy at 298.15 K (kcal/mol): -1586.764438048
Atomization enthalpy at 298.15 K (kcal/mol): -1595.061362046
Atomization free energy at 298.15 K (kcal/mol): -1475.848457244