Molecule SMILES: OCC1CC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.44286, 1.00513, 0.88154
Dipole moment mu (Debye): 4.124
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1296.5101
Zero-point vibrational energy (Hartree): 0.123565
Internal energy at 0 K (Hartree): -437.898709
Internal energy at 298.15 K (Hartree): -437.889986
Enthalpy at 298.15 K (Hartree): -437.889041
Free energy at 298.15 K (Hartree): -437.93293
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1633.4981708231
Atomization energy at 298.15 K (kcal/mol): -1642.245018774
Atomization enthalpy at 298.15 K (kcal/mol): -1651.134311268
Atomization free energy at 298.15 K (kcal/mol): -1525.209570202