Molecule SMILES: CCC1OC1CC#N
Rotational constants A, B, C (GHz): 6.15873, 0.91968, 0.88807
Dipole moment mu (Debye): 5.0874
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1314.8216
Zero-point vibrational energy (Hartree): 0.140875
Internal energy at 0 K (Hartree): -363.861483
Internal energy at 298.15 K (Hartree): -363.852782
Enthalpy at 298.15 K (Hartree): -363.851838
Free energy at 298.15 K (Hartree): -363.895744
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1650.3198045861
Atomization energy at 298.15 K (kcal/mol): -1659.969010479
Atomization enthalpy at 298.15 K (kcal/mol): -1669.452553996
Atomization free energy at 298.15 K (kcal/mol): -1538.06848463