Molecule SMILES: C#CC1C2CCCCN12
Rotational constants A, B, C (GHz): 2.3717, 1.48461, 1.43073
Dipole moment mu (Debye): 1.1759
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1067.2459
Zero-point vibrational energy (Hartree): 0.172561
Internal energy at 0 K (Hartree): -365.963104
Internal energy at 298.15 K (Hartree): -365.954975
Enthalpy at 298.15 K (Hartree): -365.954031
Free energy at 298.15 K (Hartree): -365.995483
Heat capacity at 298.15 K (cal/mol K): 32.435
Atomization energy at 0 K (kcal/mol): -1946.573078576
Atomization energy at 298.15 K (kcal/mol): -1959.2481328671
Atomization enthalpy at 298.15 K (kcal/mol): -1970.51003689
Atomization free energy at 298.15 K (kcal/mol): -1810.8987301771