Molecule SMILES: OCC1CN1CC#N
Rotational constants A, B, C (GHz): 4.18567, 1.2125, 1.08568
Dipole moment mu (Debye): 5.3339
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1089.6026
Zero-point vibrational energy (Hartree): 0.130172
Internal energy at 0 K (Hartree): -379.887342
Internal energy at 298.15 K (Hartree): -379.879087
Enthalpy at 298.15 K (Hartree): -379.878142
Free energy at 298.15 K (Hartree): -379.920589
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1517.942388473
Atomization energy at 298.15 K (kcal/mol): -1526.982283127
Atomization enthalpy at 298.15 K (kcal/mol): -1535.87220313
Atomization free energy at 298.15 K (kcal/mol): -1411.432148358