Molecule SMILES: CC(C#N)N(C=N)C=O
Rotational constants A, B, C (GHz): 1.98944, 1.36239, 1.0102
Dipole moment mu (Debye): 3.4064
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1212.9387
Zero-point vibrational energy (Hartree): 0.123484
Internal energy at 0 K (Hartree): -434.104233
Internal energy at 298.15 K (Hartree): -434.094898
Enthalpy at 298.15 K (Hartree): -434.093954
Free energy at 298.15 K (Hartree): -434.139114
Heat capacity at 298.15 K (cal/mol K): 32.454
Atomization energy at 0 K (kcal/mol): -1601.5912207
Atomization energy at 298.15 K (kcal/mol): -1609.953405634
Atomization enthalpy at 298.15 K (kcal/mol): -1618.843325637
Atomization free energy at 298.15 K (kcal/mol): -1493.356585853