Molecule SMILES: CC1(C)OCC1(C)C#N
Rotational constants A, B, C (GHz): 2.18039, 1.47658, 1.32419
Dipole moment mu (Debye): 2.8986
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1113.3412
Zero-point vibrational energy (Hartree): 0.168467
Internal energy at 0 K (Hartree): -403.15923
Internal energy at 298.15 K (Hartree): -403.149426
Enthalpy at 298.15 K (Hartree): -403.148482
Free energy at 298.15 K (Hartree): -403.193381
Heat capacity at 298.15 K (cal/mol K): 36.533
Atomization energy at 0 K (kcal/mol): -1932.968055947
Atomization energy at 298.15 K (kcal/mol): -1944.591405154
Atomization enthalpy at 298.15 K (kcal/mol): -1955.853309177
Atomization free energy at 298.15 K (kcal/mol): -1798.149629824