Molecule SMILES: CC(O)C(C)C#N
Rotational constants A, B, C (GHz): 3.05932, 2.30622, 1.77809
Dipole moment mu (Debye): 3.0848
Isotropic polarizability alpha (Bohr^3): 60.54
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 790.0257
Zero-point vibrational energy (Hartree): 0.135329
Internal energy at 0 K (Hartree): -325.80068
Internal energy at 298.15 K (Hartree): -325.792432
Enthalpy at 298.15 K (Hartree): -325.791488
Free energy at 298.15 K (Hartree): -325.832828
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1516.013425807
Atomization energy at 298.15 K (kcal/mol): -1525.057713024
Atomization enthalpy at 298.15 K (kcal/mol): -1533.948888045
Atomization free energy at 298.15 K (kcal/mol): -1411.563297739