Molecule SMILES: OC1CCC1OCC#N
Rotational constants A, B, C (GHz): 3.3039, 1.03359, 0.85634
Dipole moment mu (Debye): 1.8905
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1327.6702
Zero-point vibrational energy (Hartree): 0.146881
Internal energy at 0 K (Hartree): -439.067384
Internal energy at 298.15 K (Hartree): -439.058352
Enthalpy at 298.15 K (Hartree): -439.057408
Free energy at 298.15 K (Hartree): -439.102219
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1739.0006314841
Atomization energy at 298.15 K (kcal/mol): -1749.330684642
Atomization enthalpy at 298.15 K (kcal/mol): -1759.406596655
Atomization free energy at 298.15 K (kcal/mol): -1617.7263596171