Molecule SMILES: CC(=O)OCCCC#N
Rotational constants A, B, C (GHz): 6.64906, 0.52303, 0.49077
Dipole moment mu (Debye): 2.747
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 2121.3677
Zero-point vibrational energy (Hartree): 0.145358
Internal energy at 0 K (Hartree): -439.14358
Internal energy at 298.15 K (Hartree): -439.133203
Enthalpy at 298.15 K (Hartree): -439.132258
Free energy at 298.15 K (Hartree): -439.181332
Heat capacity at 298.15 K (cal/mol K): 34.364
Atomization energy at 0 K (kcal/mol): -1786.8143072481
Atomization energy at 298.15 K (kcal/mol): -1796.300360801
Atomization enthalpy at 298.15 K (kcal/mol): -1806.375645305
Atomization free energy at 298.15 K (kcal/mol): -1667.370479134