Molecule SMILES: CCC(O)CC(C)C#N
Rotational constants A, B, C (GHz): 2.70546, 0.82116, 0.7379
Dipole moment mu (Debye): 4.8676
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1667.8227
Zero-point vibrational energy (Hartree): 0.191997
Internal energy at 0 K (Hartree): -404.377183
Internal energy at 298.15 K (Hartree): -404.366176
Enthalpy at 298.15 K (Hartree): -404.365232
Free energy at 298.15 K (Hartree): -404.413807
Heat capacity at 298.15 K (cal/mol K): 39.346
Atomization energy at 0 K (kcal/mol): -2069.3929051101
Atomization energy at 298.15 K (kcal/mol): -2082.038466478
Atomization enthalpy at 298.15 K (kcal/mol): -2094.486362511
Atomization free energy at 298.15 K (kcal/mol): -1922.755346972