Molecule SMILES: C(=O)n1c(=O)[nH]nn1
Rotational constants A, B, C (GHz): 3.8241, 2.07244, 1.34405
Dipole moment mu (Debye): 3.0687
Isotropic polarizability alpha (Bohr^3): 50.97
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 795.4999
Zero-point vibrational energy (Hartree): 0.061061
Internal energy at 0 K (Hartree): -446.785626
Internal energy at 298.15 K (Hartree): -446.779307
Enthalpy at 298.15 K (Hartree): -446.778362
Free energy at 298.15 K (Hartree): -446.816433
Heat capacity at 298.15 K (cal/mol K): 21.959
Atomization energy at 0 K (kcal/mol): -1020.915727406
Atomization energy at 298.15 K (kcal/mol): -1025.837280493
Atomization enthalpy at 298.15 K (kcal/mol): -1031.169224466
Atomization free energy at 298.15 K (kcal/mol): -952.115013137