Molecule SMILES: N=C1CC(CO1)C#N
Rotational constants A, B, C (GHz): 3.86961, 1.57237, 1.41265
Dipole moment mu (Debye): 4.2676
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 893.2892
Zero-point vibrational energy (Hartree): 0.109047
Internal energy at 0 K (Hartree): -378.754559
Internal energy at 298.15 K (Hartree): -378.747606
Enthalpy at 298.15 K (Hartree): -378.746662
Free energy at 298.15 K (Hartree): -378.786247
Heat capacity at 298.15 K (cal/mol K): 25.224
Atomization energy at 0 K (kcal/mol): -1434.96248084
Atomization energy at 298.15 K (kcal/mol): -1443.0422867241
Atomization enthalpy at 298.15 K (kcal/mol): -1450.746842226
Atomization free energy at 298.15 K (kcal/mol): -1340.844915966