Molecule SMILES: CC1NC1C#CC#C
Rotational constants A, B, C (GHz): 5.66975, 0.91763, 0.83396
Dipole moment mu (Debye): 2.0387
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1342.1797
Zero-point vibrational energy (Hartree): 0.117249
Internal energy at 0 K (Hartree): -325.447602
Internal energy at 298.15 K (Hartree): -325.439261
Enthalpy at 298.15 K (Hartree): -325.438317
Free energy at 298.15 K (Hartree): -325.480604
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1527.624224834
Atomization energy at 298.15 K (kcal/mol): -1535.722855988
Atomization enthalpy at 298.15 K (kcal/mol): -1544.020407495
Atomization free energy at 298.15 K (kcal/mol): -1428.209856491