Molecule SMILES: OCC1CC(CC#N)O1
Rotational constants A, B, C (GHz): 3.07839, 0.90973, 0.77673
Dipole moment mu (Debye): 5.018
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1457.786
Zero-point vibrational energy (Hartree): 0.147193
Internal energy at 0 K (Hartree): -439.078204
Internal energy at 298.15 K (Hartree): -439.069098
Enthalpy at 298.15 K (Hartree): -439.068154
Free energy at 298.15 K (Hartree): -439.113428
Heat capacity at 298.15 K (cal/mol K): 32.515
Atomization energy at 0 K (kcal/mol): -1745.7902788641
Atomization energy at 298.15 K (kcal/mol): -1756.0738963561
Atomization enthalpy at 298.15 K (kcal/mol): -1766.149808369
Atomization free energy at 298.15 K (kcal/mol): -1624.7601079981