Molecule SMILES: CC1(CN1)C(=O)CC#N
Rotational constants A, B, C (GHz): 3.51382, 1.01113, 0.85073
Dipole moment mu (Debye): 6.6374
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1339.2359
Zero-point vibrational energy (Hartree): 0.134186
Internal energy at 0 K (Hartree): -418.013903
Internal energy at 298.15 K (Hartree): -418.004555
Enthalpy at 298.15 K (Hartree): -418.003611
Free energy at 298.15 K (Hartree): -418.049051
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1693.5125040741
Atomization energy at 298.15 K (kcal/mol): -1702.755711644
Atomization enthalpy at 298.15 K (kcal/mol): -1712.238627652
Atomization free energy at 298.15 K (kcal/mol): -1579.068040163