Molecule SMILES: CCC(OC)C(=O)C#N
Rotational constants A, B, C (GHz): 1.93773, 1.29542, 0.88035
Dipole moment mu (Debye): 3.102
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0893
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1349.0651
Zero-point vibrational energy (Hartree): 0.144182
Internal energy at 0 K (Hartree): -439.09516
Internal energy at 298.15 K (Hartree): -439.084731
Enthalpy at 298.15 K (Hartree): -439.083787
Free energy at 298.15 K (Hartree): -439.131391
Heat capacity at 298.15 K (cal/mol K): 35.455
Atomization energy at 0 K (kcal/mol): -1756.4303214681
Atomization energy at 298.15 K (kcal/mol): -1765.883744553
Atomization enthalpy at 298.15 K (kcal/mol): -1775.959656566
Atomization free energy at 298.15 K (kcal/mol): -1636.032052165