Molecule SMILES: CC1(OCC1CO)C#N
Rotational constants A, B, C (GHz): 2.69687, 1.06434, 1.05069
Dipole moment mu (Debye): 5.1147
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1250.1763
Zero-point vibrational energy (Hartree): 0.14587
Internal energy at 0 K (Hartree): -439.070917
Internal energy at 298.15 K (Hartree): -439.061308
Enthalpy at 298.15 K (Hartree): -439.060364
Free energy at 298.15 K (Hartree): -439.105856
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -1741.2176207811
Atomization energy at 298.15 K (kcal/mol): -1751.1856012461
Atomization enthalpy at 298.15 K (kcal/mol): -1761.261513259
Atomization free energy at 298.15 K (kcal/mol): -1620.0086098501