Molecule SMILES: CC1(CC(C1)C=O)C#N
Rotational constants A, B, C (GHz): 3.50922, 0.91432, 0.824
Dipole moment mu (Debye): 2.5893
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1395.7359
Zero-point vibrational energy (Hartree): 0.146242
Internal energy at 0 K (Hartree): -401.967017
Internal energy at 298.15 K (Hartree): -401.957903
Enthalpy at 298.15 K (Hartree): -401.956959
Free energy at 298.15 K (Hartree): -402.001431
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1812.6952884441
Atomization energy at 298.15 K (kcal/mol): -1822.9745133731
Atomization enthalpy at 298.15 K (kcal/mol): -1833.050425386
Atomization free energy at 298.15 K (kcal/mol): -1691.4128589601