Molecule SMILES: c1c[nH]c(=O)cnc1=O
Rotational constants A, B, C (GHz): 3.21391, 1.44034, 1.06976
Dipole moment mu (Debye): 4.6406
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1043.1689
Zero-point vibrational energy (Hartree): 0.090909
Internal energy at 0 K (Hartree): -452.795179
Internal energy at 298.15 K (Hartree): -452.788038
Enthalpy at 298.15 K (Hartree): -452.787094
Free energy at 298.15 K (Hartree): -452.827207
Heat capacity at 298.15 K (cal/mol K): 26.502
Atomization energy at 0 K (kcal/mol): -1420.2706126231
Atomization energy at 298.15 K (kcal/mol): -1427.343894071
Atomization enthalpy at 298.15 K (kcal/mol): -1434.454826059
Atomization free energy at 298.15 K (kcal/mol): -1330.354220504