Molecule SMILES: CC1(OC1C#N)C#N
Rotational constants A, B, C (GHz): 4.75816, 1.33332, 1.23039
Dipole moment mu (Debye): 0.9121
Isotropic polarizability alpha (Bohr^3): 60.75
HOMO energy (Hartree): -0.3287
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 947.9157
Zero-point vibrational energy (Hartree): 0.082085
Internal energy at 0 K (Hartree): -377.517979
Internal energy at 298.15 K (Hartree): -377.51026
Enthalpy at 298.15 K (Hartree): -377.509316
Free energy at 298.15 K (Hartree): -377.55012
Heat capacity at 298.15 K (cal/mol K): 26.818
Atomization energy at 0 K (kcal/mol): -1286.8490215341
Atomization energy at 298.15 K (kcal/mol): -1292.671050036
Atomization enthalpy at 298.15 K (kcal/mol): -1299.189613528
Atomization free energy at 298.15 K (kcal/mol): -1206.386680009