Molecule SMILES: C#CC12CN1CC1CC21
Rotational constants A, B, C (GHz): 3.16658, 1.4457, 1.24679
Dipole moment mu (Debye): 1.7552
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1057.2877
Zero-point vibrational energy (Hartree): 0.148267
Internal energy at 0 K (Hartree): -364.737465
Internal energy at 298.15 K (Hartree): -364.729928
Enthalpy at 298.15 K (Hartree): -364.728984
Free energy at 298.15 K (Hartree): -364.769097
Heat capacity at 298.15 K (cal/mol K): 30.79
Atomization energy at 0 K (kcal/mol): -1805.325195239
Atomization energy at 298.15 K (kcal/mol): -1816.59462937
Atomization enthalpy at 298.15 K (kcal/mol): -1826.670541383
Atomization free energy at 298.15 K (kcal/mol): -1682.553059389