Molecule SMILES: c1cncn(c1=O)C=O
Rotational constants A, B, C (GHz): 2.78628, 1.68088, 1.04841
Dipole moment mu (Debye): 1.7181
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0906
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1031.519
Zero-point vibrational energy (Hartree): 0.091083
Internal energy at 0 K (Hartree): -452.825829
Internal energy at 298.15 K (Hartree): -452.818813
Enthalpy at 298.15 K (Hartree): -452.817869
Free energy at 298.15 K (Hartree): -452.857616
Heat capacity at 298.15 K (cal/mol K): 25.663
Atomization energy at 0 K (kcal/mol): -1439.503763473
Atomization energy at 298.15 K (kcal/mol): -1446.655483546
Atomization enthalpy at 298.15 K (kcal/mol): -1453.766415534
Atomization free energy at 298.15 K (kcal/mol): -1349.436141685