Molecule SMILES: C#CC1CN=C2OCC12
Rotational constants A, B, C (GHz): 2.6272, 1.66439, 1.27493
Dipole moment mu (Debye): 3.4739
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1002.3084
Zero-point vibrational energy (Hartree): 0.124936
Internal energy at 0 K (Hartree): -400.685117
Internal energy at 298.15 K (Hartree): -400.677653
Enthalpy at 298.15 K (Hartree): -400.676709
Free energy at 298.15 K (Hartree): -400.717108
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1636.143121258
Atomization energy at 298.15 K (kcal/mol): -1645.6806305491
Atomization enthalpy at 298.15 K (kcal/mol): -1654.570550552
Atomization free energy at 298.15 K (kcal/mol): -1526.711199239