Molecule SMILES: CCC(OC(C)=O)C#N
Rotational constants A, B, C (GHz): 1.85323, 1.28492, 0.88994
Dipole moment mu (Debye): 4.31
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2897
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1370.2338
Zero-point vibrational energy (Hartree): 0.1446
Internal energy at 0 K (Hartree): -439.14131
Internal energy at 298.15 K (Hartree): -439.130917
Enthalpy at 298.15 K (Hartree): -439.129973
Free energy at 298.15 K (Hartree): -439.178789
Heat capacity at 298.15 K (cal/mol K): 35.146
Atomization energy at 0 K (kcal/mol): -1785.389861818
Atomization energy at 298.15 K (kcal/mol): -1794.865875227
Atomization enthalpy at 298.15 K (kcal/mol): -1804.94178724
Atomization free energy at 298.15 K (kcal/mol): -1665.774723747