Molecule SMILES: C#CC1=NC2CC(C2)O1
Rotational constants A, B, C (GHz): 4.41302, 1.27208, 1.16356
Dipole moment mu (Debye): 1.8495
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1065.8747
Zero-point vibrational energy (Hartree): 0.125586
Internal energy at 0 K (Hartree): -400.706489
Internal energy at 298.15 K (Hartree): -400.699446
Enthalpy at 298.15 K (Hartree): -400.698502
Free energy at 298.15 K (Hartree): -400.737805
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1649.554243606
Atomization energy at 298.15 K (kcal/mol): -1659.3559341861
Atomization enthalpy at 298.15 K (kcal/mol): -1668.245854189
Atomization free energy at 298.15 K (kcal/mol): -1539.698753012