Molecule SMILES: C1Cc2n[nH]c(=O)n2C1
Rotational constants A, B, C (GHz): 3.21015, 1.64491, 1.11721
Dipole moment mu (Debye): 3.81
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1034.0192
Zero-point vibrational energy (Hartree): 0.128429
Internal energy at 0 K (Hartree): -434.12458
Internal energy at 298.15 K (Hartree): -434.117391
Enthalpy at 298.15 K (Hartree): -434.116447
Free energy at 298.15 K (Hartree): -434.156374
Heat capacity at 298.15 K (cal/mol K): 27.169
Atomization energy at 0 K (kcal/mol): -1614.359146323
Atomization energy at 298.15 K (kcal/mol): -1624.067965571
Atomization enthalpy at 298.15 K (kcal/mol): -1632.957885574
Atomization free energy at 298.15 K (kcal/mol): -1504.187391193