Molecule SMILES: CC1(CCO1)C(N)C#N
Rotational constants A, B, C (GHz): 2.7162, 1.33227, 1.11972
Dipole moment mu (Debye): 4.006
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1151.8928
Zero-point vibrational energy (Hartree): 0.15901
Internal energy at 0 K (Hartree): -419.201221
Internal energy at 298.15 K (Hartree): -419.191857
Enthalpy at 298.15 K (Hartree): -419.190913
Free energy at 298.15 K (Hartree): -419.235357
Heat capacity at 298.15 K (cal/mol K): 34.591
Atomization energy at 0 K (kcal/mol): -1810.713615022
Atomization energy at 298.15 K (kcal/mol): -1821.7238879361
Atomization enthalpy at 298.15 K (kcal/mol): -1832.3927959541
Atomization free energy at 298.15 K (kcal/mol): -1682.2631502311