Molecule SMILES: c1c(=O)ncn(n1)C=O
Rotational constants A, B, C (GHz): 5.4019, 1.11166, 0.92194
Dipole moment mu (Debye): 2.992
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1135.2037
Zero-point vibrational energy (Hartree): 0.078514
Internal energy at 0 K (Hartree): -468.834575
Internal energy at 298.15 K (Hartree): -468.827578
Enthalpy at 298.15 K (Hartree): -468.826633
Free energy at 298.15 K (Hartree): -468.866695
Heat capacity at 298.15 K (cal/mol K): 25.009
Atomization energy at 0 K (kcal/mol): -1296.387785843
Atomization energy at 298.15 K (kcal/mol): -1302.662248334
Atomization enthalpy at 298.15 K (kcal/mol): -1309.179556808
Atomization free energy at 298.15 K (kcal/mol): -1212.906498519