Molecule SMILES: CC(NCC#N)C(N)=O
Rotational constants A, B, C (GHz): 3.43932, 0.77127, 0.70075
Dipole moment mu (Debye): 6.5211
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1597.4435
Zero-point vibrational energy (Hartree): 0.146623
Internal energy at 0 K (Hartree): -435.300193
Internal energy at 298.15 K (Hartree): -435.289949
Enthalpy at 298.15 K (Hartree): -435.289005
Free energy at 298.15 K (Hartree): -435.336507
Heat capacity at 298.15 K (cal/mol K): 35.846
Atomization energy at 0 K (kcal/mol): -1724.215264426
Atomization energy at 298.15 K (kcal/mol): -1733.784149167
Atomization enthalpy at 298.15 K (kcal/mol): -1743.86006118
Atomization free energy at 298.15 K (kcal/mol): -1603.508888204