Molecule SMILES: CC(=O)CC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.25166, 1.37072, 0.99662
Dipole moment mu (Debye): 2.804
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1224.4467
Zero-point vibrational energy (Hartree): 0.145674
Internal energy at 0 K (Hartree): -401.973853
Internal energy at 298.15 K (Hartree): -401.96436
Enthalpy at 298.15 K (Hartree): -401.963416
Free energy at 298.15 K (Hartree): -402.009053
Heat capacity at 298.15 K (cal/mol K): 33.971
Atomization energy at 0 K (kcal/mol): -1816.9849399681
Atomization energy at 298.15 K (kcal/mol): -1827.026338986
Atomization enthalpy at 298.15 K (kcal/mol): -1837.102250999
Atomization free energy at 298.15 K (kcal/mol): -1696.195732558