Molecule SMILES: CCC#Cc1cnc[nH]1
Rotational constants A, B, C (GHz): 6.6291, 0.66074, 0.60535
Dipole moment mu (Debye): 3.726
Isotropic polarizability alpha (Bohr^3): 90.91
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1814.6499
Zero-point vibrational energy (Hartree): 0.13749
Internal energy at 0 K (Hartree): -380.894799
Internal energy at 298.15 K (Hartree): -380.88605
Enthalpy at 298.15 K (Hartree): -380.885106
Free energy at 298.15 K (Hartree): -380.93
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1755.449524901
Atomization energy at 298.15 K (kcal/mol): -1765.0692378711
Atomization enthalpy at 298.15 K (kcal/mol): -1774.552153879
Atomization free energy at 298.15 K (kcal/mol): -1641.2943426391