Molecule SMILES: C1C(CO1)OCC#N
Rotational constants A, B, C (GHz): 7.62487, 0.90558, 0.86766
Dipole moment mu (Debye): 3.6301
Isotropic polarizability alpha (Bohr^3): 62.5
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1264.3768
Zero-point vibrational energy (Hartree): 0.117966
Internal energy at 0 K (Hartree): -399.76494
Internal energy at 298.15 K (Hartree): -399.75695
Enthalpy at 298.15 K (Hartree): -399.756006
Free energy at 298.15 K (Hartree): -399.798797
Heat capacity at 298.15 K (cal/mol K): 26.91
Atomization energy at 0 K (kcal/mol): -1453.4049703501
Atomization energy at 298.15 K (kcal/mol): -1461.722602145
Atomization enthalpy at 298.15 K (kcal/mol): -1470.020153652
Atomization free energy at 298.15 K (kcal/mol): -1354.015074858