Molecule SMILES: CC(C)(C#N)NCC=O
Rotational constants A, B, C (GHz): 3.18397, 0.87674, 0.8628
Dipole moment mu (Debye): 2.7402
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1414.9752
Zero-point vibrational energy (Hartree): 0.156137
Internal energy at 0 K (Hartree): -419.215953
Internal energy at 298.15 K (Hartree): -419.205613
Enthalpy at 298.15 K (Hartree): -419.204669
Free energy at 298.15 K (Hartree): -419.251799
Heat capacity at 298.15 K (cal/mol K): 36.875
Atomization energy at 0 K (kcal/mol): -1819.9580776101
Atomization energy at 298.15 K (kcal/mol): -1830.3559017401
Atomization enthalpy at 298.15 K (kcal/mol): -1841.024809758
Atomization free energy at 298.15 K (kcal/mol): -1692.580653209