Molecule SMILES: CC(CCC=O)CC#N
Rotational constants A, B, C (GHz): 5.72655, 0.55451, 0.52706
Dipole moment mu (Debye): 1.7814
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 2001.7698
Zero-point vibrational energy (Hartree): 0.168376
Internal energy at 0 K (Hartree): -403.182231
Internal energy at 298.15 K (Hartree): -403.171704
Enthalpy at 298.15 K (Hartree): -403.170759
Free energy at 298.15 K (Hartree): -403.219346
Heat capacity at 298.15 K (cal/mol K): 36.174
Atomization energy at 0 K (kcal/mol): -1947.4013904561
Atomization energy at 298.15 K (kcal/mol): -1958.571050656
Atomization enthalpy at 298.15 K (kcal/mol): -1969.83232717
Atomization free energy at 298.15 K (kcal/mol): -1814.442901009