Molecule SMILES: CC1CC(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.67318, 1.22742, 1.03402
Dipole moment mu (Debye): 3.7653
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1207.1538
Zero-point vibrational energy (Hartree): 0.14769
Internal energy at 0 K (Hartree): -402.005288
Internal energy at 298.15 K (Hartree): -401.996601
Enthalpy at 298.15 K (Hartree): -401.995657
Free energy at 298.15 K (Hartree): -402.039111
Heat capacity at 298.15 K (cal/mol K): 32.033
Atomization energy at 0 K (kcal/mol): -1836.7106853831
Atomization energy at 298.15 K (kcal/mol): -1847.2578566551
Atomization enthalpy at 298.15 K (kcal/mol): -1857.333768668
Atomization free energy at 298.15 K (kcal/mol): -1715.0573980801