Molecule SMILES: COC(CC#N)C1CC1
Rotational constants A, B, C (GHz): 2.98346, 1.03651, 0.84159
Dipole moment mu (Debye): 3.5061
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1394.5484
Zero-point vibrational energy (Hartree): 0.169528
Internal energy at 0 K (Hartree): -403.140326
Internal energy at 298.15 K (Hartree): -403.130344
Enthalpy at 298.15 K (Hartree): -403.1294
Free energy at 298.15 K (Hartree): -403.176239
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -1921.1056258111
Atomization energy at 298.15 K (kcal/mol): -1932.617278416
Atomization enthalpy at 298.15 K (kcal/mol): -1943.879182439
Atomization free energy at 298.15 K (kcal/mol): -1787.3928705461