Molecule SMILES: CC1N=C(N)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.42061, 1.64993, 1.03946
Dipole moment mu (Debye): 3.1864
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.1116
HOMO-LUMO gap (Hartree): 0.117
Electronic spatial extent r2 (Bohr^2): 1103.5689
Zero-point vibrational energy (Hartree): 0.112008
Internal energy at 0 K (Hartree): -453.988526
Internal energy at 298.15 K (Hartree): -453.979876
Enthalpy at 298.15 K (Hartree): -453.978932
Free energy at 298.15 K (Hartree): -454.021941
Heat capacity at 298.15 K (cal/mol K): 31.415
Atomization energy at 0 K (kcal/mol): -1541.254975332
Atomization energy at 298.15 K (kcal/mol): -1549.158451187
Atomization enthalpy at 298.15 K (kcal/mol): -1557.455375185
Atomization free energy at 298.15 K (kcal/mol): -1438.837976424