Molecule SMILES: OCC#CC1C2CN1C2
Rotational constants A, B, C (GHz): 5.98308, 0.67449, 0.65995
Dipole moment mu (Debye): 1.753
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1715.0676
Zero-point vibrational energy (Hartree): 0.147953
Internal energy at 0 K (Hartree): -401.823684
Internal energy at 298.15 K (Hartree): -401.815119
Enthalpy at 298.15 K (Hartree): -401.814175
Free energy at 298.15 K (Hartree): -401.858528
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1722.7525409471
Atomization energy at 298.15 K (kcal/mol): -1733.376268317
Atomization enthalpy at 298.15 K (kcal/mol): -1743.45218033
Atomization free energy at 298.15 K (kcal/mol): -1601.7399403331