Molecule SMILES: O=CCC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.4571, 1.24957, 0.9829
Dipole moment mu (Debye): 5.5071
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1212.2828
Zero-point vibrational energy (Hartree): 0.122104
Internal energy at 0 K (Hartree): -437.879854
Internal energy at 298.15 K (Hartree): -437.870841
Enthalpy at 298.15 K (Hartree): -437.869897
Free energy at 298.15 K (Hartree): -437.914945
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1621.6664886281
Atomization energy at 298.15 K (kcal/mol): -1630.2313589691
Atomization enthalpy at 298.15 K (kcal/mol): -1639.121278972
Atomization free energy at 298.15 K (kcal/mol): -1513.9238208371