Molecule SMILES: O=CNC(CC#N)C=O
Rotational constants A, B, C (GHz): 2.08389, 1.30539, 0.87791
Dipole moment mu (Debye): 4.632
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1259.1035
Zero-point vibrational energy (Hartree): 0.110815
Internal energy at 0 K (Hartree): -453.986048
Internal energy at 298.15 K (Hartree): -453.976733
Enthalpy at 298.15 K (Hartree): -453.975789
Free energy at 298.15 K (Hartree): -454.021666
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1539.70000803
Atomization energy at 298.15 K (kcal/mol): -1547.1861904001
Atomization enthalpy at 298.15 K (kcal/mol): -1555.483114398
Atomization free energy at 298.15 K (kcal/mol): -1438.665411449