Molecule SMILES: CCC(C#N)C(O)C=O
Rotational constants A, B, C (GHz): 2.36798, 1.11856, 0.81233
Dipole moment mu (Debye): 1.9975
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1396.6421
Zero-point vibrational energy (Hartree): 0.145077
Internal energy at 0 K (Hartree): -439.111678
Internal energy at 298.15 K (Hartree): -439.10172
Enthalpy at 298.15 K (Hartree): -439.100776
Free energy at 298.15 K (Hartree): -439.147159
Heat capacity at 298.15 K (cal/mol K): 34.998
Atomization energy at 0 K (kcal/mol): -1766.79551513
Atomization energy at 298.15 K (kcal/mol): -1776.5444949541
Atomization enthalpy at 298.15 K (kcal/mol): -1786.620406967
Atomization free energy at 298.15 K (kcal/mol): -1645.926614077