Molecule SMILES: OC1C2CC1(N2)C#C
Rotational constants A, B, C (GHz): 3.35117, 1.88346, 1.49566
Dipole moment mu (Debye): 1.9467
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 861.3281
Zero-point vibrational energy (Hartree): 0.118574
Internal energy at 0 K (Hartree): -362.551858
Internal energy at 298.15 K (Hartree): -362.544721
Enthalpy at 298.15 K (Hartree): -362.543777
Free energy at 298.15 K (Hartree): -362.58293
Heat capacity at 298.15 K (cal/mol K): 27.886
Atomization energy at 0 K (kcal/mol): -1456.369950375
Atomization energy at 298.15 K (kcal/mol): -1465.223474856
Atomization enthalpy at 298.15 K (kcal/mol): -1473.521026363
Atomization free energy at 298.15 K (kcal/mol): -1355.48846599