Molecule SMILES: CCC(CC#N)OC=O
Rotational constants A, B, C (GHz): 1.82208, 1.2742, 0.79846
Dipole moment mu (Debye): 5.9077
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1415.8296
Zero-point vibrational energy (Hartree): 0.145145
Internal energy at 0 K (Hartree): -439.129418
Internal energy at 298.15 K (Hartree): -439.119346
Enthalpy at 298.15 K (Hartree): -439.118402
Free energy at 298.15 K (Hartree): -439.165649
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -1777.92752479
Atomization energy at 298.15 K (kcal/mol): -1787.6049685881
Atomization enthalpy at 298.15 K (kcal/mol): -1797.6808806011
Atomization free energy at 298.15 K (kcal/mol): -1657.529255487