Molecule SMILES: C#CCC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 3.68682, 1.07196, 0.93228
Dipole moment mu (Debye): 2.0673
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1266.6665
Zero-point vibrational energy (Hartree): 0.146069
Internal energy at 0 K (Hartree): -401.860578
Internal energy at 298.15 K (Hartree): -401.851648
Enthalpy at 298.15 K (Hartree): -401.850704
Free energy at 298.15 K (Hartree): -401.894627
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -1745.903857993
Atomization energy at 298.15 K (kcal/mol): -1756.2985445781
Atomization enthalpy at 298.15 K (kcal/mol): -1766.374456591
Atomization free energy at 298.15 K (kcal/mol): -1624.3923877241