Molecule SMILES: c1c(=O)nnn(n1)C=O
Rotational constants A, B, C (GHz): 5.33321, 1.14656, 0.94368
Dipole moment mu (Debye): 4.0389
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.1143
HOMO-LUMO gap (Hartree): 0.147
Electronic spatial extent r2 (Bohr^2): 1102.4993
Zero-point vibrational energy (Hartree): 0.065
Internal energy at 0 K (Hartree): -484.826645
Internal energy at 298.15 K (Hartree): -484.819559
Enthalpy at 298.15 K (Hartree): -484.818615
Free energy at 298.15 K (Hartree): -484.859132
Heat capacity at 298.15 K (cal/mol K): 24.888
Atomization energy at 0 K (kcal/mol): -1142.807468129
Atomization energy at 298.15 K (kcal/mol): -1148.136902066
Atomization enthalpy at 298.15 K (kcal/mol): -1154.061842044
Atomization free energy at 298.15 K (kcal/mol): -1065.933850575