Molecule SMILES: CCC(=O)OCCC#N
Rotational constants A, B, C (GHz): 7.24497, 0.57023, 0.53561
Dipole moment mu (Debye): 4.5056
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1994.7509
Zero-point vibrational energy (Hartree): 0.145355
Internal energy at 0 K (Hartree): -439.143176
Internal energy at 298.15 K (Hartree): -439.132857
Enthalpy at 298.15 K (Hartree): -439.131913
Free energy at 298.15 K (Hartree): -439.180851
Heat capacity at 298.15 K (cal/mol K): 34.388
Atomization energy at 0 K (kcal/mol): -1786.5607936121
Atomization energy at 298.15 K (kcal/mol): -1796.083242687
Atomization enthalpy at 298.15 K (kcal/mol): -1806.1591547
Atomization free energy at 298.15 K (kcal/mol): -1667.0686473051