Molecule SMILES: CCC(NCC#N)C=O
Rotational constants A, B, C (GHz): 2.48089, 0.84063, 0.66115
Dipole moment mu (Debye): 3.2374
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1649.824
Zero-point vibrational energy (Hartree): 0.156803
Internal energy at 0 K (Hartree): -419.213779
Internal energy at 298.15 K (Hartree): -419.203286
Enthalpy at 298.15 K (Hartree): -419.202342
Free energy at 298.15 K (Hartree): -419.25119
Heat capacity at 298.15 K (cal/mol K): 35.777
Atomization energy at 0 K (kcal/mol): -1818.593873044
Atomization energy at 298.15 K (kcal/mol): -1828.895688297
Atomization enthalpy at 298.15 K (kcal/mol): -1839.564596315
Atomization free energy at 298.15 K (kcal/mol): -1692.1985002281