Molecule SMILES: C#CC12CN1C1CC2C1
Rotational constants A, B, C (GHz): 3.37625, 1.55482, 1.3408
Dipole moment mu (Debye): 1.6832
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 996.2962
Zero-point vibrational energy (Hartree): 0.149014
Internal energy at 0 K (Hartree): -364.719693
Internal energy at 298.15 K (Hartree): -364.712653
Enthalpy at 298.15 K (Hartree): -364.711708
Free energy at 298.15 K (Hartree): -364.750779
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1794.173105291
Atomization energy at 298.15 K (kcal/mol): -1805.754411395
Atomization enthalpy at 298.15 K (kcal/mol): -1815.829695899
Atomization free energy at 298.15 K (kcal/mol): -1671.0583495271