Molecule SMILES: OCC(NCC#N)C=O
Rotational constants A, B, C (GHz): 2.54718, 0.87264, 0.70952
Dipole moment mu (Debye): 2.2433
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1538.2874
Zero-point vibrational energy (Hartree): 0.134034
Internal energy at 0 K (Hartree): -455.136375
Internal energy at 298.15 K (Hartree): -455.126471
Enthalpy at 298.15 K (Hartree): -455.125527
Free energy at 298.15 K (Hartree): -455.172757
Heat capacity at 298.15 K (cal/mol K): 33.8
Atomization energy at 0 K (kcal/mol): -1633.688933559
Atomization energy at 298.15 K (kcal/mol): -1642.582618616
Atomization enthalpy at 298.15 K (kcal/mol): -1652.065534624
Atomization free energy at 298.15 K (kcal/mol): -1519.762792082