Molecule SMILES: CCC1(CC1CO)C#N
Rotational constants A, B, C (GHz): 2.50661, 1.01378, 0.82921
Dipole moment mu (Debye): 4.8122
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1446.5457
Zero-point vibrational energy (Hartree): 0.169398
Internal energy at 0 K (Hartree): -403.149528
Internal energy at 298.15 K (Hartree): -403.13929
Enthalpy at 298.15 K (Hartree): -403.138346
Free energy at 298.15 K (Hartree): -403.185133
Heat capacity at 298.15 K (cal/mol K): 36.571
Atomization energy at 0 K (kcal/mol): -1926.879963629
Atomization energy at 298.15 K (kcal/mol): -1938.2309739301
Atomization enthalpy at 298.15 K (kcal/mol): -1949.492877953
Atomization free energy at 298.15 K (kcal/mol): -1792.9739355921