Molecule SMILES: CNCC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.29617, 1.23718, 0.95274
Dipole moment mu (Debye): 4.8623
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1314.2463
Zero-point vibrational energy (Hartree): 0.158812
Internal energy at 0 K (Hartree): -419.185149
Internal energy at 298.15 K (Hartree): -419.175605
Enthalpy at 298.15 K (Hartree): -419.174661
Free energy at 298.15 K (Hartree): -419.220274
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -1800.6282903741
Atomization energy at 298.15 K (kcal/mol): -1811.5256116681
Atomization enthalpy at 298.15 K (kcal/mol): -1822.194519686
Atomization free energy at 298.15 K (kcal/mol): -1672.7984319841