Molecule SMILES: OCC(O)CCC#N
Rotational constants A, B, C (GHz): 3.74443, 0.93077, 0.78583
Dipole moment mu (Debye): 4.4246
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1385.8509
Zero-point vibrational energy (Hartree): 0.140694
Internal energy at 0 K (Hartree): -401.007408
Internal energy at 298.15 K (Hartree): -400.998097
Enthalpy at 298.15 K (Hartree): -400.997153
Free energy at 298.15 K (Hartree): -401.042033
Heat capacity at 298.15 K (cal/mol K): 32.499
Atomization energy at 0 K (kcal/mol): -1605.2132026481
Atomization energy at 298.15 K (kcal/mol): -1614.479000542
Atomization enthalpy at 298.15 K (kcal/mol): -1623.962544059
Atomization free energy at 298.15 K (kcal/mol): -1492.934272296