Molecule SMILES: CCC(CCO)C#N
Rotational constants A, B, C (GHz): 3.31751, 1.06855, 0.85207
Dipole moment mu (Debye): 3.0028
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1355.7251
Zero-point vibrational energy (Hartree): 0.164052
Internal energy at 0 K (Hartree): -365.081449
Internal energy at 298.15 K (Hartree): -365.071638
Enthalpy at 298.15 K (Hartree): -365.070693
Free energy at 298.15 K (Hartree): -365.116574
Heat capacity at 298.15 K (cal/mol K): 33.897
Atomization energy at 0 K (kcal/mol): -1788.0078293661
Atomization energy at 298.15 K (kcal/mol): -1798.7376057571
Atomization enthalpy at 298.15 K (kcal/mol): -1809.406513775
Atomization free energy at 298.15 K (kcal/mol): -1662.9277154141