Molecule SMILES: CC(OCC#N)C=O
Rotational constants A, B, C (GHz): 5.68997, 0.90861, 0.81192
Dipole moment mu (Debye): 3.3728
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1318.6587
Zero-point vibrational energy (Hartree): 0.115432
Internal energy at 0 K (Hartree): -399.80286
Internal energy at 298.15 K (Hartree): -399.793854
Enthalpy at 298.15 K (Hartree): -399.79291
Free energy at 298.15 K (Hartree): -399.837684
Heat capacity at 298.15 K (cal/mol K): 29.935
Atomization energy at 0 K (kcal/mol): -1477.2001116301
Atomization energy at 298.15 K (kcal/mol): -1484.880194281
Atomization enthalpy at 298.15 K (kcal/mol): -1493.177745788
Atomization free energy at 298.15 K (kcal/mol): -1378.417017341