Molecule SMILES: Cn1c(=O)[nH]cnc1=O
Rotational constants A, B, C (GHz): 2.44244, 2.01463, 1.11168
Dipole moment mu (Debye): 3.7383
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 998.2711
Zero-point vibrational energy (Hartree): 0.103156
Internal energy at 0 K (Hartree): -470.105219
Internal energy at 298.15 K (Hartree): -470.097491
Enthalpy at 298.15 K (Hartree): -470.096547
Free energy at 298.15 K (Hartree): -470.138269
Heat capacity at 298.15 K (cal/mol K): 27.544
Atomization energy at 0 K (kcal/mol): -1465.876711725
Atomization energy at 298.15 K (kcal/mol): -1473.469570625
Atomization enthalpy at 298.15 K (kcal/mol): -1481.173498618
Atomization free energy at 298.15 K (kcal/mol): -1369.608045999