Molecule SMILES: CC1(C#C)C2C3CN1C23
Rotational constants A, B, C (GHz): 3.27984, 1.56152, 1.342
Dipole moment mu (Debye): 1.8375
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1002.2781
Zero-point vibrational energy (Hartree): 0.14679
Internal energy at 0 K (Hartree): -364.695351
Internal energy at 298.15 K (Hartree): -364.687524
Enthalpy at 298.15 K (Hartree): -364.68658
Free energy at 298.15 K (Hartree): -364.727153
Heat capacity at 298.15 K (cal/mol K): 31.58
Atomization energy at 0 K (kcal/mol): -1778.8982812131
Atomization energy at 298.15 K (kcal/mol): -1789.9857377341
Atomization enthalpy at 298.15 K (kcal/mol): -1800.061649747
Atomization free energy at 298.15 K (kcal/mol): -1656.2328218931