Molecule SMILES: CC1(CCC2CN12)C#C
Rotational constants A, B, C (GHz): 2.53044, 1.54105, 1.34412
Dipole moment mu (Debye): 1.6936
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1071.3049
Zero-point vibrational energy (Hartree): 0.17079
Internal energy at 0 K (Hartree): -365.964694
Internal energy at 298.15 K (Hartree): -365.956209
Enthalpy at 298.15 K (Hartree): -365.955265
Free energy at 298.15 K (Hartree): -365.997123
Heat capacity at 298.15 K (cal/mol K): 34.02
Atomization energy at 0 K (kcal/mol): -1947.5708178861
Atomization energy at 298.15 K (kcal/mol): -1960.0224789731
Atomization enthalpy at 298.15 K (kcal/mol): -1971.284382996
Atomization free energy at 298.15 K (kcal/mol): -1811.9278449371