Molecule SMILES: C#CC1(C#N)C2CCC12
Rotational constants A, B, C (GHz): 2.47402, 1.59142, 1.13804
Dipole moment mu (Debye): 4.4537
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1077.7564
Zero-point vibrational energy (Hartree): 0.123768
Internal energy at 0 K (Hartree): -363.559226
Internal energy at 298.15 K (Hartree): -363.551155
Enthalpy at 298.15 K (Hartree): -363.550211
Free energy at 298.15 K (Hartree): -363.591668
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1693.821238502
Atomization energy at 298.15 K (kcal/mol): -1702.978477339
Atomization enthalpy at 298.15 K (kcal/mol): -1711.868397342
Atomization free energy at 298.15 K (kcal/mol): -1584.9283467141