Molecule SMILES: OC(C#C)C1CN2CC12
Rotational constants A, B, C (GHz): 2.99678, 1.18642, 0.95229
Dipole moment mu (Debye): 1.6499
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1238.3467
Zero-point vibrational energy (Hartree): 0.146622
Internal energy at 0 K (Hartree): -401.851956
Internal energy at 298.15 K (Hartree): -401.843221
Enthalpy at 298.15 K (Hartree): -401.842277
Free energy at 298.15 K (Hartree): -401.88565
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1740.493475395
Atomization energy at 298.15 K (kcal/mol): -1751.0105262351
Atomization enthalpy at 298.15 K (kcal/mol): -1761.086438248
Atomization free energy at 298.15 K (kcal/mol): -1618.759239431