Molecule SMILES: CCC(C#N)C(=O)OC
Rotational constants A, B, C (GHz): 2.59362, 1.10468, 0.81481
Dipole moment mu (Debye): 2.8263
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1419.7817
Zero-point vibrational energy (Hartree): 0.145309
Internal energy at 0 K (Hartree): -439.136264
Internal energy at 298.15 K (Hartree): -439.125902
Enthalpy at 298.15 K (Hartree): -439.124957
Free energy at 298.15 K (Hartree): -439.173639
Heat capacity at 298.15 K (cal/mol K): 34.924
Atomization energy at 0 K (kcal/mol): -1782.223451404
Atomization energy at 298.15 K (kcal/mol): -1791.7189175921
Atomization enthalpy at 298.15 K (kcal/mol): -1801.794202096
Atomization free energy at 298.15 K (kcal/mol): -1662.543052397