Molecule SMILES: C#CCC1NC11CCC1
Rotational constants A, B, C (GHz): 4.78415, 0.81931, 0.77914
Dipole moment mu (Debye): 1.8837
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1517.5886
Zero-point vibrational energy (Hartree): 0.170023
Internal energy at 0 K (Hartree): -365.942508
Internal energy at 298.15 K (Hartree): -365.9334
Enthalpy at 298.15 K (Hartree): -365.932456
Free energy at 298.15 K (Hartree): -365.976921
Heat capacity at 298.15 K (cal/mol K): 34.407
Atomization energy at 0 K (kcal/mol): -1933.648903212
Atomization energy at 298.15 K (kcal/mol): -1945.7096261921
Atomization enthalpy at 298.15 K (kcal/mol): -1956.971530215
Atomization free energy at 298.15 K (kcal/mol): -1799.2509081191