Molecule SMILES: CCC(O)C(C)CC#N
Rotational constants A, B, C (GHz): 3.69946, 0.76488, 0.66967
Dipole moment mu (Debye): 4.0984
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1701.3145
Zero-point vibrational energy (Hartree): 0.191907
Internal energy at 0 K (Hartree): -404.376304
Internal energy at 298.15 K (Hartree): -404.365337
Enthalpy at 298.15 K (Hartree): -404.364393
Free energy at 298.15 K (Hartree): -404.412756
Heat capacity at 298.15 K (cal/mol K): 39.392
Atomization energy at 0 K (kcal/mol): -2068.8413246991
Atomization energy at 298.15 K (kcal/mol): -2081.5119864271
Atomization enthalpy at 298.15 K (kcal/mol): -2093.95988246
Atomization free energy at 298.15 K (kcal/mol): -1922.095835013