Molecule SMILES: Cn1c(=O)n(nn1)C=O
Rotational constants A, B, C (GHz): 3.75312, 1.31647, 0.98068
Dipole moment mu (Debye): 3.7072
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1109.5282
Zero-point vibrational energy (Hartree): 0.088829
Internal energy at 0 K (Hartree): -486.077362
Internal energy at 298.15 K (Hartree): -486.069304
Enthalpy at 298.15 K (Hartree): -486.068359
Free energy at 298.15 K (Hartree): -486.110766
Heat capacity at 298.15 K (cal/mol K): 27.32
Atomization energy at 0 K (kcal/mol): -1299.792022168
Atomization energy at 298.15 K (kcal/mol): -1306.288622845
Atomization enthalpy at 298.15 K (kcal/mol): -1313.398927324
Atomization free energy at 298.15 K (kcal/mol): -1210.122868595