Molecule SMILES: C1CC(C1)(CC=O)C#N
Rotational constants A, B, C (GHz): 2.00754, 1.43909, 1.01405
Dipole moment mu (Debye): 3.6269
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1212.639
Zero-point vibrational energy (Hartree): 0.146562
Internal energy at 0 K (Hartree): -401.961841
Internal energy at 298.15 K (Hartree): -401.952716
Enthalpy at 298.15 K (Hartree): -401.951772
Free energy at 298.15 K (Hartree): -401.996983
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1809.4473018601
Atomization energy at 298.15 K (kcal/mol): -1819.71962419
Atomization enthalpy at 298.15 K (kcal/mol): -1829.795536203
Atomization free energy at 298.15 K (kcal/mol): -1688.6216989281