Molecule SMILES: c1nnn(n1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.62332, 1.16677, 0.93165
Dipole moment mu (Debye): 2.3548
Isotropic polarizability alpha (Bohr^3): 60.02
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): -0.1279
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1115.0247
Zero-point vibrational energy (Hartree): 0.06521
Internal energy at 0 K (Hartree): -484.847043
Internal energy at 298.15 K (Hartree): -484.839702
Enthalpy at 298.15 K (Hartree): -484.838758
Free energy at 298.15 K (Hartree): -484.880267
Heat capacity at 298.15 K (cal/mol K): 24.474
Atomization energy at 0 K (kcal/mol): -1155.607396711
Atomization energy at 298.15 K (kcal/mol): -1160.776815853
Atomization enthalpy at 298.15 K (kcal/mol): -1166.701755831
Atomization free energy at 298.15 K (kcal/mol): -1079.1962532901