Molecule SMILES: OCC1(CN=CO1)C#N
Rotational constants A, B, C (GHz): 2.3501, 1.53975, 1.21409
Dipole moment mu (Debye): 3.5087
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1042.9095
Zero-point vibrational energy (Hartree): 0.112906
Internal energy at 0 K (Hartree): -453.957492
Internal energy at 298.15 K (Hartree): -453.949282
Enthalpy at 298.15 K (Hartree): -453.948338
Free energy at 298.15 K (Hartree): -453.990791
Heat capacity at 298.15 K (cal/mol K): 29.545
Atomization energy at 0 K (kcal/mol): -1521.780861026
Atomization energy at 298.15 K (kcal/mol): -1529.960440841
Atomization enthalpy at 298.15 K (kcal/mol): -1538.257364839
Atomization free energy at 298.15 K (kcal/mol): -1419.291071074