Molecule SMILES: CC(OCCCO)C#N
Rotational constants A, B, C (GHz): 3.56036, 0.61238, 0.54355
Dipole moment mu (Debye): 3.13
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 2004.7903
Zero-point vibrational energy (Hartree): 0.168157
Internal energy at 0 K (Hartree): -440.284819
Internal energy at 298.15 K (Hartree): -440.273864
Enthalpy at 298.15 K (Hartree): -440.27292
Free energy at 298.15 K (Hartree): -440.322396
Heat capacity at 298.15 K (cal/mol K): 37.251
Atomization energy at 0 K (kcal/mol): -1875.1004309851
Atomization energy at 298.15 K (kcal/mol): -1886.000889824
Atomization enthalpy at 298.15 K (kcal/mol): -1897.262793847
Atomization free energy at 298.15 K (kcal/mol): -1742.1758270241