Molecule SMILES: C1CC1(C=O)C#N
Rotational constants A, B, C (GHz): 4.5911, 2.23388, 1.69985
Dipole moment mu (Debye): 2.4123
Isotropic polarizability alpha (Bohr^3): 56.04
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 706.4177
Zero-point vibrational energy (Hartree): 0.089342
Internal energy at 0 K (Hartree): -323.389193
Internal energy at 298.15 K (Hartree): -323.382492
Enthalpy at 298.15 K (Hartree): -323.381548
Free energy at 298.15 K (Hartree): -323.419907
Heat capacity at 298.15 K (cal/mol K): 23.482
Atomization energy at 0 K (kcal/mol): -1258.486869752
Atomization energy at 298.15 K (kcal/mol): -1264.947702416
Atomization enthalpy at 298.15 K (kcal/mol): -1271.466893417
Atomization free energy at 298.15 K (kcal/mol): -1179.878817322