Molecule SMILES: CC(CC#N)C1(C)CO1
Rotational constants A, B, C (GHz): 3.06256, 0.94184, 0.88297
Dipole moment mu (Debye): 4.4194
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1397.2523
Zero-point vibrational energy (Hartree): 0.168633
Internal energy at 0 K (Hartree): -403.154421
Internal energy at 298.15 K (Hartree): -403.144406
Enthalpy at 298.15 K (Hartree): -403.143462
Free energy at 298.15 K (Hartree): -403.189789
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -1929.9503651661
Atomization energy at 298.15 K (kcal/mol): -1941.4413099741
Atomization enthalpy at 298.15 K (kcal/mol): -1952.703213997
Atomization free energy at 298.15 K (kcal/mol): -1795.8956174961