Molecule SMILES: C#CC1(C#N)C2COC12
Rotational constants A, B, C (GHz): 2.50761, 1.62418, 1.14331
Dipole moment mu (Debye): 3.6797
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1036.8299
Zero-point vibrational energy (Hartree): 0.099526
Internal energy at 0 K (Hartree): -399.470287
Internal energy at 298.15 K (Hartree): -399.462441
Enthalpy at 298.15 K (Hartree): -399.461497
Free energy at 298.15 K (Hartree): -399.502658
Heat capacity at 298.15 K (cal/mol K): 29.357
Atomization energy at 0 K (kcal/mol): -1501.677982702
Atomization energy at 298.15 K (kcal/mol): -1509.1986780671
Atomization enthalpy at 298.15 K (kcal/mol): -1516.90260606
Atomization free energy at 298.15 K (kcal/mol): -1405.855475875