Molecule SMILES: CC1(C)OC1C#CC#N
Rotational constants A, B, C (GHz): 4.97728, 0.69377, 0.65722
Dipole moment mu (Debye): 5.0761
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1671.6137
Zero-point vibrational energy (Hartree): 0.121536
Internal energy at 0 K (Hartree): -400.725495
Internal energy at 298.15 K (Hartree): -400.71606
Enthalpy at 298.15 K (Hartree): -400.715116
Free energy at 298.15 K (Hartree): -400.760169
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1661.4806796601
Atomization energy at 298.15 K (kcal/mol): -1669.7813687121
Atomization enthalpy at 298.15 K (kcal/mol): -1678.671288715
Atomization free energy at 298.15 K (kcal/mol): -1553.732364288