Molecule SMILES: CC#CC1NC11CCC1
Rotational constants A, B, C (GHz): 3.42677, 0.87693, 0.77455
Dipole moment mu (Debye): 1.3446
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1559.7979
Zero-point vibrational energy (Hartree): 0.170021
Internal energy at 0 K (Hartree): -365.953844
Internal energy at 298.15 K (Hartree): -365.94426
Enthalpy at 298.15 K (Hartree): -365.943316
Free energy at 298.15 K (Hartree): -365.990247
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -1940.762345236
Atomization energy at 298.15 K (kcal/mol): -1952.524373932
Atomization enthalpy at 298.15 K (kcal/mol): -1963.786277955
Atomization free energy at 298.15 K (kcal/mol): -1807.6130930531