Molecule SMILES: CC#CC1C(C#C)N1C
Rotational constants A, B, C (GHz): 2.23799, 1.13357, 0.93693
Dipole moment mu (Debye): 1.6345
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1360.0201
Zero-point vibrational energy (Hartree): 0.143985
Internal energy at 0 K (Hartree): -364.721208
Internal energy at 298.15 K (Hartree): -364.710885
Enthalpy at 298.15 K (Hartree): -364.709941
Free energy at 298.15 K (Hartree): -364.757721
Heat capacity at 298.15 K (cal/mol K): 36.18
Atomization energy at 0 K (kcal/mol): -1795.1237814261
Atomization energy at 298.15 K (kcal/mol): -1804.6449754831
Atomization enthalpy at 298.15 K (kcal/mol): -1814.720887496
Atomization free energy at 298.15 K (kcal/mol): -1675.4145170051