Molecule SMILES: OCC1CC2(CN12)C#C
Rotational constants A, B, C (GHz): 4.86416, 0.93338, 0.87993
Dipole moment mu (Debye): 2.1199
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1330.9835
Zero-point vibrational energy (Hartree): 0.146517
Internal energy at 0 K (Hartree): -401.859908
Internal energy at 298.15 K (Hartree): -401.851147
Enthalpy at 298.15 K (Hartree): -401.850203
Free energy at 298.15 K (Hartree): -401.89334
Heat capacity at 298.15 K (cal/mol K): 33.363
Atomization energy at 0 K (kcal/mol): -1745.4834269631
Atomization energy at 298.15 K (kcal/mol): -1755.9841625691
Atomization enthalpy at 298.15 K (kcal/mol): -1766.060074582
Atomization free energy at 298.15 K (kcal/mol): -1623.5847836411