Molecule SMILES: C(C#CC1CO1)C1CN1
Rotational constants A, B, C (GHz): 4.764, 0.61493, 0.57638
Dipole moment mu (Debye): 1.9193
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1910.968
Zero-point vibrational energy (Hartree): 0.146889
Internal energy at 0 K (Hartree): -401.860229
Internal energy at 298.15 K (Hartree): -401.851045
Enthalpy at 298.15 K (Hartree): -401.850101
Free energy at 298.15 K (Hartree): -401.896803
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1745.6848573521
Atomization energy at 298.15 K (kcal/mol): -1755.9201566511
Atomization enthalpy at 298.15 K (kcal/mol): -1765.996068664
Atomization free energy at 298.15 K (kcal/mol): -1625.757847308