Molecule SMILES: CCC#Cc1ncno1
Rotational constants A, B, C (GHz): 7.04573, 0.67765, 0.62297
Dipole moment mu (Debye): 3.1591
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1742.3727
Zero-point vibrational energy (Hartree): 0.112718
Internal energy at 0 K (Hartree): -416.787615
Internal energy at 298.15 K (Hartree): -416.779237
Enthalpy at 298.15 K (Hartree): -416.778293
Free energy at 298.15 K (Hartree): -416.822472
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1551.8573673961
Atomization energy at 298.15 K (kcal/mol): -1559.9321532081
Atomization enthalpy at 298.15 K (kcal/mol): -1568.2290772061
Atomization free energy at 298.15 K (kcal/mol): -1450.6012601381