Molecule SMILES: CC(CC#N)C1CC1O
Rotational constants A, B, C (GHz): 2.87567, 0.97187, 0.79598
Dipole moment mu (Debye): 5.481
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1449.1528
Zero-point vibrational energy (Hartree): 0.169584
Internal energy at 0 K (Hartree): -403.151775
Internal energy at 298.15 K (Hartree): -403.141886
Enthalpy at 298.15 K (Hartree): -403.140942
Free energy at 298.15 K (Hartree): -403.186937
Heat capacity at 298.15 K (cal/mol K): 36.136
Atomization energy at 0 K (kcal/mol): -1928.289976352
Atomization energy at 298.15 K (kcal/mol): -1939.8599872941
Atomization enthalpy at 298.15 K (kcal/mol): -1951.121891317
Atomization free energy at 298.15 K (kcal/mol): -1794.105961828