Molecule SMILES: CCC1CN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.30621, 1.40025, 1.05983
Dipole moment mu (Debye): 1.5797
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1220.8487
Zero-point vibrational energy (Hartree): 0.170113
Internal energy at 0 K (Hartree): -365.932039
Internal energy at 298.15 K (Hartree): -365.923058
Enthalpy at 298.15 K (Hartree): -365.922113
Free energy at 298.15 K (Hartree): -365.965703
Heat capacity at 298.15 K (cal/mol K): 34.303
Atomization energy at 0 K (kcal/mol): -1927.079511491
Atomization energy at 298.15 K (kcal/mol): -1939.2199281141
Atomization enthalpy at 298.15 K (kcal/mol): -1950.481204628
Atomization free energy at 298.15 K (kcal/mol): -1792.2115121571