Molecule SMILES: C(=O)c1nnn(n1)C=O
Rotational constants A, B, C (GHz): 7.48104, 0.91816, 0.81779
Dipole moment mu (Debye): 3.9824
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): -0.1132
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1252.802
Zero-point vibrational energy (Hartree): 0.065125
Internal energy at 0 K (Hartree): -484.854546
Internal energy at 298.15 K (Hartree): -484.847236
Enthalpy at 298.15 K (Hartree): -484.846292
Free energy at 298.15 K (Hartree): -484.887085
Heat capacity at 298.15 K (cal/mol K): 24.623
Atomization energy at 0 K (kcal/mol): -1160.315596738
Atomization energy at 298.15 K (kcal/mol): -1165.504468659
Atomization enthalpy at 298.15 K (kcal/mol): -1171.429408637
Atomization free energy at 298.15 K (kcal/mol): -1083.474609652