Molecule SMILES: OC1(CCN2CC12)C#C
Rotational constants A, B, C (GHz): 2.70921, 1.46645, 1.31216
Dipole moment mu (Debye): 1.9075
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1048.5771
Zero-point vibrational energy (Hartree): 0.147226
Internal energy at 0 K (Hartree): -401.886804
Internal energy at 298.15 K (Hartree): -401.878471
Enthalpy at 298.15 K (Hartree): -401.877527
Free energy at 298.15 K (Hartree): -401.919313
Heat capacity at 298.15 K (cal/mol K): 32.794
Atomization energy at 0 K (kcal/mol): -1762.360909027
Atomization energy at 298.15 K (kcal/mol): -1773.130218485
Atomization enthalpy at 298.15 K (kcal/mol): -1783.206130498
Atomization free energy at 298.15 K (kcal/mol): -1639.8830748981