Molecule SMILES: CCC(=O)OC(C)C#N
Rotational constants A, B, C (GHz): 3.15805, 0.86997, 0.78498
Dipole moment mu (Debye): 4.0823
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2895
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1529.8796
Zero-point vibrational energy (Hartree): 0.144643
Internal energy at 0 K (Hartree): -439.141593
Internal energy at 298.15 K (Hartree): -439.13123
Enthalpy at 298.15 K (Hartree): -439.130286
Free energy at 298.15 K (Hartree): -439.180301
Heat capacity at 298.15 K (cal/mol K): 35.113
Atomization energy at 0 K (kcal/mol): -1785.5674468651
Atomization energy at 298.15 K (kcal/mol): -1795.0622855441
Atomization enthalpy at 298.15 K (kcal/mol): -1805.138197557
Atomization free energy at 298.15 K (kcal/mol): -1666.723517355