Molecule SMILES: CC1(C)COC(C1)C#N
Rotational constants A, B, C (GHz): 3.22807, 1.09584, 1.02335
Dipole moment mu (Debye): 4.4751
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1258.3942
Zero-point vibrational energy (Hartree): 0.170759
Internal energy at 0 K (Hartree): -403.174729
Internal energy at 298.15 K (Hartree): -403.16556
Enthalpy at 298.15 K (Hartree): -403.164616
Free energy at 298.15 K (Hartree): -403.209048
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -1942.6938179381
Atomization energy at 298.15 K (kcal/mol): -1954.7156353601
Atomization enthalpy at 298.15 K (kcal/mol): -1965.977539383
Atomization free energy at 298.15 K (kcal/mol): -1807.980813327