Molecule SMILES: OC(COC1CC1)C#N
Rotational constants A, B, C (GHz): 4.5111, 0.78839, 0.73195
Dipole moment mu (Debye): 3.2941
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1535.5672
Zero-point vibrational energy (Hartree): 0.145592
Internal energy at 0 K (Hartree): -439.058651
Internal energy at 298.15 K (Hartree): -439.049026
Enthalpy at 298.15 K (Hartree): -439.048082
Free energy at 298.15 K (Hartree): -439.094587
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1733.5205953871
Atomization energy at 298.15 K (kcal/mol): -1743.478535708
Atomization enthalpy at 298.15 K (kcal/mol): -1753.554447721
Atomization free energy at 298.15 K (kcal/mol): -1612.937210929