Molecule SMILES: OC(CCC#N)C=O
Rotational constants A, B, C (GHz): 6.33125, 0.84513, 0.78805
Dipole moment mu (Debye): 3.4051
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1351.7439
Zero-point vibrational energy (Hartree): 0.117005
Internal energy at 0 K (Hartree): -399.823287
Internal energy at 298.15 K (Hartree): -399.814727
Enthalpy at 298.15 K (Hartree): -399.813783
Free energy at 298.15 K (Hartree): -399.857201
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1490.0182379731
Atomization energy at 298.15 K (kcal/mol): -1497.9781896381
Atomization enthalpy at 298.15 K (kcal/mol): -1506.275741145
Atomization free energy at 298.15 K (kcal/mol): -1390.664110494