Molecule SMILES: CCC1C2CN2C1C#C
Rotational constants A, B, C (GHz): 2.07527, 1.6416, 1.10046
Dipole moment mu (Debye): 1.7077
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1175.6115
Zero-point vibrational energy (Hartree): 0.170082
Internal energy at 0 K (Hartree): -365.932913
Internal energy at 298.15 K (Hartree): -365.923928
Enthalpy at 298.15 K (Hartree): -365.922984
Free energy at 298.15 K (Hartree): -365.966473
Heat capacity at 298.15 K (cal/mol K): 34.35
Atomization energy at 0 K (kcal/mol): -1927.627954357
Atomization energy at 298.15 K (kcal/mol): -1939.7658609441
Atomization enthalpy at 298.15 K (kcal/mol): -1951.027764967
Atomization free energy at 298.15 K (kcal/mol): -1792.6946940871