Molecule SMILES: CC(CC#N)C1CCO1
Rotational constants A, B, C (GHz): 3.57749, 0.88227, 0.76401
Dipole moment mu (Debye): 4.8409
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1497.2807
Zero-point vibrational energy (Hartree): 0.17034
Internal energy at 0 K (Hartree): -403.153356
Internal energy at 298.15 K (Hartree): -403.143789
Enthalpy at 298.15 K (Hartree): -403.142845
Free energy at 298.15 K (Hartree): -403.188715
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -1929.282068081
Atomization energy at 298.15 K (kcal/mol): -1941.0541369211
Atomization enthalpy at 298.15 K (kcal/mol): -1952.316040944
Atomization free energy at 298.15 K (kcal/mol): -1795.22167283