Molecule SMILES: C#CC1(CN1)C1CCO1
Rotational constants A, B, C (GHz): 2.47848, 1.42923, 1.13403
Dipole moment mu (Debye): 1.3431
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1139.7088
Zero-point vibrational energy (Hartree): 0.146804
Internal energy at 0 K (Hartree): -401.862566
Internal energy at 298.15 K (Hartree): -401.853794
Enthalpy at 298.15 K (Hartree): -401.85285
Free energy at 298.15 K (Hartree): -401.896773
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1747.1513458851
Atomization energy at 298.15 K (kcal/mol): -1757.6451788921
Atomization enthalpy at 298.15 K (kcal/mol): -1767.721090905
Atomization free energy at 298.15 K (kcal/mol): -1625.739022038