Molecule SMILES: c1c[nH]c(c1C=O)C=O
Rotational constants A, B, C (GHz): 2.7496, 1.32776, 0.89539
Dipole moment mu (Debye): 2.9433
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1190.1383
Zero-point vibrational energy (Hartree): 0.101935
Internal energy at 0 K (Hartree): -436.754499
Internal energy at 298.15 K (Hartree): -436.74687
Enthalpy at 298.15 K (Hartree): -436.745926
Free energy at 298.15 K (Hartree): -436.787051
Heat capacity at 298.15 K (cal/mol K): 27.553
Atomization energy at 0 K (kcal/mol): -1543.3477178471
Atomization energy at 298.15 K (kcal/mol): -1551.0039551561
Atomization enthalpy at 298.15 K (kcal/mol): -1558.707883149
Atomization free energy at 298.15 K (kcal/mol): -1447.3827664771