Molecule SMILES: C#CC1C2C3CC2N1C3
Rotational constants A, B, C (GHz): 4.24338, 1.37056, 1.31547
Dipole moment mu (Debye): 1.7282
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1012.475
Zero-point vibrational energy (Hartree): 0.149742
Internal energy at 0 K (Hartree): -364.715107
Internal energy at 298.15 K (Hartree): -364.708288
Enthalpy at 298.15 K (Hartree): -364.707343
Free energy at 298.15 K (Hartree): -364.74607
Heat capacity at 298.15 K (cal/mol K): 28.543
Atomization energy at 0 K (kcal/mol): -1791.295349017
Atomization energy at 298.15 K (kcal/mol): -1803.0153346101
Atomization enthalpy at 298.15 K (kcal/mol): -1813.090619114
Atomization free energy at 298.15 K (kcal/mol): -1668.103409646