Molecule SMILES: Cc1c[nH]c(=O)n1C=O
Rotational constants A, B, C (GHz): 2.29044, 1.83251, 1.02452
Dipole moment mu (Debye): 6.5065
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1091.2065
Zero-point vibrational energy (Hartree): 0.112804
Internal energy at 0 K (Hartree): -454.023851
Internal energy at 298.15 K (Hartree): -454.015613
Enthalpy at 298.15 K (Hartree): -454.014669
Free energy at 298.15 K (Hartree): -454.056693
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1563.421730757
Atomization energy at 298.15 K (kcal/mol): -1571.58374032
Atomization enthalpy at 298.15 K (kcal/mol): -1579.8806643181
Atomization free energy at 298.15 K (kcal/mol): -1460.645169192