Molecule SMILES: CC#CC1(NC1C)C#C
Rotational constants A, B, C (GHz): 1.94934, 1.2175, 0.83802
Dipole moment mu (Debye): 0.9611
Isotropic polarizability alpha (Bohr^3): 89.82
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1437.6322
Zero-point vibrational energy (Hartree): 0.144053
Internal energy at 0 K (Hartree): -364.730603
Internal energy at 298.15 K (Hartree): -364.720217
Enthalpy at 298.15 K (Hartree): -364.719273
Free energy at 298.15 K (Hartree): -364.766839
Heat capacity at 298.15 K (cal/mol K): 36.797
Atomization energy at 0 K (kcal/mol): -1801.019228481
Atomization energy at 298.15 K (kcal/mol): -1810.500889471
Atomization enthalpy at 298.15 K (kcal/mol): -1820.576801484
Atomization free energy at 298.15 K (kcal/mol): -1681.1361440671