Molecule SMILES: c1nnnn1C(=O)C=O
Rotational constants A, B, C (GHz): 4.64384, 1.13964, 0.91507
Dipole moment mu (Debye): 0.8705
Isotropic polarizability alpha (Bohr^3): 58.72
HOMO energy (Hartree): -0.2971
LUMO energy (Hartree): -0.1331
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1127.1644
Zero-point vibrational energy (Hartree): 0.064892
Internal energy at 0 K (Hartree): -484.847341
Internal energy at 298.15 K (Hartree): -484.839971
Enthalpy at 298.15 K (Hartree): -484.839027
Free energy at 298.15 K (Hartree): -484.880456
Heat capacity at 298.15 K (cal/mol K): 24.691
Atomization energy at 0 K (kcal/mol): -1155.794394393
Atomization energy at 298.15 K (kcal/mol): -1160.945615774
Atomization enthalpy at 298.15 K (kcal/mol): -1166.870555752
Atomization free energy at 298.15 K (kcal/mol): -1079.314852491